The first microsolvation step for furans: New experiments and benchmarking strategies

The Journal of Chemical Physics, vol. 152, pp. 164303

Abstract

The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top coordination of the aromatic ring. Contrasting comparison strategies, which emphasize either the experimental or the theoretical input, are explored. Within the harmonic approximation, only a few composite computational approaches are able to achieve a satisfactory performance. Deuteration experiments suggest that the harmonic treatment itself is largely justified for the zero-point energy, likely and by design due to the systematic cancellation of important anharmonic contributions between the docking variants. Therefore, discrepancies between experiment and theory for the isomer abundance are tentatively assigned to electronic structure deficiencies, but uncertainties remain on the nuclear dynamics side. Attempts to include anharmonic contributions indicate that for systems of this size, a uniform treatment of anharmonicity with systematically improved performance is not yet in sight.

Authors 32

1. Hannes C. Gottschalk corresponding

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · University of Göttingen

   Affiliation as printed

   Institut für Physikalische Chemie, Universität Göttingen 1 , Tammannstr. 6, 37077 Göttingen,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

2. Anja Poblotzki

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · University of Göttingen

   Affiliation as printed

   Institut für Physikalische Chemie, Universität Göttingen 1 , Tammannstr. 6, 37077 Göttingen,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

3. Mariyam Fatima

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

   Affiliation as printed

   Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

   Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg, Germany

4. Daniel A. Obenchain

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

   Affiliation as printed

   Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

   Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg, Germany

5. Cristóbal Pérez

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

   Affiliation as printed

   Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

   Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg, Germany

6. Jens Antony

   Karlsruhe Institute of Technology · University of Bonn · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

   Affiliation as printed

   Mulliken Center for Theoretical Chemistry, Universität Bonn 3 , Beringstrasse 4, 53115 Bonn,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

7. Alexander A. Auer

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Max Planck Institute for Chemical Energy Conversion

   Affiliation as printed

   Department of Molecular Theory and Spectroscopy, Max Planck Institute for Chemical Energy Conversion 4 , Stiftstr. 34-36, 45470 Mülheim an der Ruhr,

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

   9Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

   Department of Molecular Theory and Spectroscopy, Max Planck Institute for Chemical Energy Conversion 4 , Stiftstr. 34-36, 45470 Mülheim an der Ruhr, Germany

8. Leonardo Baptista

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Universidade do Estado do Rio de Janeiro

   Affiliation as printed

   Departamento de Química e Ambiental, Universidade do Estado do Rio de Janeiro, Faculdade de Tecnologia 5 , Resende, RJ,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

   6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

   Departamento de Química e Ambiental, Universidade do Estado do Rio de Janeiro, Faculdade de Tecnologia 5 , Resende, RJ, Brazil

9. David M. Benoit

   Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

   Affiliation as printed

   Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull 6 , Hull HU6 7RX,

   10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

   12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

   13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

   14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

   2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

   Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull 6 , Hull HU6 7RX, United Kingdom

10. Giovanni Bistoni

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Max Planck Institute for Chemical Energy Conversion

    Affiliation as printed

    Department of Molecular Theory and Spectroscopy, Max Planck Institute for Chemical Energy Conversion 4 , Stiftstr. 34-36, 45470 Mülheim an der Ruhr,

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    9Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

    Department of Molecular Theory and Spectroscopy, Max Planck Institute for Chemical Energy Conversion 4 , Stiftstr. 34-36, 45470 Mülheim an der Ruhr, Germany

11. Fabian Bohle

    Karlsruhe Institute of Technology · University of Bonn · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Mulliken Center for Theoretical Chemistry, Universität Bonn 3 , Beringstrasse 4, 53115 Bonn,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

12. Rahma Dahmani

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Université Gustave Eiffel · Laboratoire Interdisciplinaire Sciences, Innovations, Sociétés

    Affiliation as printed

    Université Gustave Eiffel, COSYS/LISIS 7 , 5 Blvd. Descartes, 77454 Marne-La-Vallée,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Université Gustave Eiffel, COSYS/LISIS 7 , 5 Blvd. Descartes, 77454 Marne-La-Vallée, France

13. Dzmitry S. Firaha Aachen Lehrstuhl für Technische Thermodynamik

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · RWTH Aachen University

    Affiliation as printed

    Lehrstuhl für Technische Thermodynamik, RWTH Aachen University 8 , 52062 Aachen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

14. Stefan Grimme

    Karlsruhe Institute of Technology · University of Bonn · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Mulliken Center for Theoretical Chemistry, Universität Bonn 3 , Beringstrasse 4, 53115 Bonn,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

15. Andreas Hansen

    Karlsruhe Institute of Technology · University of Bonn · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Mulliken Center for Theoretical Chemistry, Universität Bonn 3 , Beringstrasse 4, 53115 Bonn,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

16. Michael E. Harding

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Institute of Nanotechnology, Karlsruhe Institute of Technology 9 , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen,

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Institute of Nanotechnology, Karlsruhe Institute of Technology 9 , Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

17. M. Hochlaf

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Université Gustave Eiffel · Laboratoire Interdisciplinaire Sciences, Innovations, Sociétés

    Affiliation as printed

    Université Gustave Eiffel, COSYS/LISIS 7 , 5 Blvd. Descartes, 77454 Marne-La-Vallée,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Université Gustave Eiffel, COSYS/LISIS 7 , 5 Blvd. Descartes, 77454 Marne-La-Vallée, France

18. Christof Holzer

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) 10 , P.O. Box 6980, 76049 Karlsruhe,

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) 10 , P.O. Box 6980, 76049 Karlsruhe, Germany

19. Georg Jansen

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · University of Duisburg-Essen

    Affiliation as printed

    Fakultät für Chemie, Universität Duisburg-Essen 11 , Universitätsstr. 5, 45117 Essen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

20. Wim Klopper

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) 10 , P.O. Box 6980, 76049 Karlsruhe,

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) 10 , P.O. Box 6980, 76049 Karlsruhe, Germany

21. Wassja A. Kopp Aachen Lehrstuhl für Technische Thermodynamik

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · RWTH Aachen University

    Affiliation as printed

    Lehrstuhl für Technische Thermodynamik, RWTH Aachen University 8 , 52062 Aachen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

22. Leif Christian Kröger Aachen Lehrstuhl für Technische Thermodynamik

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · RWTH Aachen University

    Affiliation as printed

    Lehrstuhl für Technische Thermodynamik, RWTH Aachen University 8 , 52062 Aachen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

23. Kai O. Leonhard Aachen Lehrstuhl für Technische Thermodynamik

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · RWTH Aachen University

    Affiliation as printed

    Lehrstuhl für Technische Thermodynamik, RWTH Aachen University 8 , 52062 Aachen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

24. Muneerah Mogren Al‐Mogren

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Chemistry Department, Faculty of Science, King Saud University 12 , P.O. Box 2455, Riyadh 11451,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Chemistry Department, Faculty of Science, King Saud University 12 , P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

25. Halima Mouhib

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Université Gustave Eiffel · Laboratoire Interdisciplinaire Sciences, Innovations, Sociétés

    Affiliation as printed

    Université Gustave Eiffel, COSYS/LISIS 7 , 5 Blvd. Descartes, 77454 Marne-La-Vallée,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Université Gustave Eiffel, COSYS/LISIS 7 , 5 Blvd. Descartes, 77454 Marne-La-Vallée, France

26. Frank Neese

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Max Planck Institute for Chemical Energy Conversion

    Affiliation as printed

    Department of Molecular Theory and Spectroscopy, Max Planck Institute for Chemical Energy Conversion 4 , Stiftstr. 34-36, 45470 Mülheim an der Ruhr,

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    9Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

    Department of Molecular Theory and Spectroscopy, Max Planck Institute for Chemical Energy Conversion 4 , Stiftstr. 34-36, 45470 Mülheim an der Ruhr, Germany

27. Max N. Pereira

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · Universidade do Estado do Rio de Janeiro

    Affiliation as printed

    Departamento de Química e Ambiental, Universidade do Estado do Rio de Janeiro, Faculdade de Tecnologia 5 , Resende, RJ,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Departamento de Química e Ambiental, Universidade do Estado do Rio de Janeiro, Faculdade de Tecnologia 5 , Resende, RJ, Brazil

28. Muthuramalingam Prakash

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Department of Chemistry, SRM Institute of Science and Technology 13 , Kattankulathur 603 203, Tamil Nadu,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Department of Chemistry, SRM Institute of Science and Technology 13 , Kattankulathur 603 203, Tamil Nadu, India

29. Inga S. Ulusoy

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University 14 , Im Neuenheimer Feld 229, 69120 Heidelberg,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University 14 , Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

30. Ricardo A. Mata

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · University of Göttingen

    Affiliation as printed

    Institut für Physikalische Chemie, Universität Göttingen 1 , Tammannstr. 6, 37077 Göttingen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

31. Martin A. Suhm

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University · University of Göttingen

    Affiliation as printed

    Institut für Physikalische Chemie, Universität Göttingen 1 , Tammannstr. 6, 37077 Göttingen,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

32. Melanie Schnell

    Karlsruhe Institute of Technology · SRM Institute of Science and Technology · University of Hull · Heidelberg University · Deutsches Elektronen-Synchrotron DESY · King Saud University

    Affiliation as printed

    Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg,

    10Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany

    12Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia

    13Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India

    14Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

    6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom

    Deutsches Elektronen-Synchrotron 2 , Notkestr. 85, 22607 Hamburg, Germany