Determination of the semiexperimental equilibrium structure of 2-acetylthiophene in the presence of methyl internal rotation and substituent effects compared to thiophene

Physical Chemistry Chemical Physics, vol. 24, pp. 3804–3815

Abstract

-conformer, respectively. Geometry and internal rotation parameters are compared with those of related thiophene derivatives, as well as those of furan and 2-acetylthiophene to gain a better understanding of structure determination in the presence of methyl internal rotation.

Authors 7

1. Christina Dindić Aachen Institute of Physical Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, Aachen 52074, Germany

2. Jil Ludovicy Aachen Institute of Physical Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, Aachen 52074, Germany

3. Vladimir Terzi Aachen Institute of Physical Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, Aachen 52074, Germany

4. Arne Lüchow Aachen Institute of Physical Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, Aachen 52074, Germany

5. Natalja Vogt

   Universität Ulm · Lomonosov Moscow State University

   Affiliation as printed

   Department of Inorganic Chemistry, Lomonosov Moscow State University, Moscow 119991, Russian Federation

   Section of Chemical Information Systems, University of Ulm, Albert-Einstein-Allee 47, Ulm 89081, Germany

6. J. Demaison

   Universität Ulm

   Affiliation as printed

   Section of Chemical Information Systems, University of Ulm, Albert-Einstein-Allee 47, Ulm 89081, Germany

7. Ha Vinh Lam Nguyen corresponding

   Centre National de la Recherche Scientifique · Institut Universitaire de France · Université Paris-Est Créteil · Laboratoire Interuniversitaire des Systèmes Atmosphériques

   Affiliation as printed

   Institut Universitaire de France (IUF), Paris cedex 05 75231, France

   Univ Paris Est Creteil and Université de Paris, CNRS, LISA, Créteil 94010, France