Calculations of the molecular interactions in 1,3-dibromo-2,4,6-trimethyl-benzene: which methyl groups are quasi-free rotors in the crystal?-Reference-Cited by-同舟云学术

Calculations of the molecular interactions in 1,3-dibromo-2,4,6-trimethyl-benzene: which methyl groups are quasi-free rotors in the crystal?

Published:2021 Issue:37 Volume:23 Page:21272-21285
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Meinnel Jean¹,Zeroual Soria²^ORCID,Mahboub Mohammed Sadok²^ORCID,Boucekkine Abdou¹^ORCID,Juranyi Fanni³^ORCID,Carlile Colin⁴^ORCID,Mimouni Mourad²^ORCID,Hamadneh Imad⁵^ORCID,Boudjada Ali⁶^ORCID

Affiliation:

1. Univ Rennes 1, CNRS, ISCR - UMR 6226, ssF-35000 Rennes, France

2. LEVRES Laboratory, University of El Oued, 39000 El Oued, Algeria

3. Paul Scherrer Institute, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland

4. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden

5. Department of Chemistry, Faculty of Science, University of Jordan, Amman 11942, Jordan

6. Laboratoire de Cristallographie, Département de Physique, Faculté des Sciences Exactes, Université des Frères Mentouri Constantine-1, 25000, Algeria

Abstract

The calculation of the intra- and inter-molecular interactions in 1,3-dibromo-2,4,6-trimethyl-benzene explains why only Me2 is a quasi-free rotor in the crystal state.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02581C

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