Intramolecular noncovalent interactions: Bis(toluene)chromium(0) conformers

The structure of trans - and cis -conformers of bis(toluene)chromium(0) and the intramolecular interactions in them are studied by means of MP2 and density functional theory along with topological and NBO analyses. It was concluded for the first time that the locations of two hydrogen atoms of each...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2010-10, Vol.84 (10), p.1731-1744
Main Authors: Dem’yanov, P. I., Poleshchuk, P. M., Gloriozov, I. P., Vasil’kov, A. Yu
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Physical Chemistry
Structure of Substances and Quantum Chemistry
Online Access:Get full text
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Summary:The structure of trans - and cis -conformers of bis(toluene)chromium(0) and the intramolecular interactions in them are studied by means of MP2 and density functional theory along with topological and NBO analyses. It was concluded for the first time that the locations of two hydrogen atoms of each methyl group between the phenyl ring planes in the most stable cis -conformer of bis(toluene)chromium(0) are largely determined by the stabilizing interactions of methyl C-H bonds and their hydrogen atoms with the metal atom and chromium-carbon bonds. It was concluded from the obtained data that the C-H...Cr contacts in the studied conformers should be considered as hydrogen bonds rather than agostic interactions. Contrary to the existing conception of the quantum theory of atoms in molecules, repulsive interaction is shown to occur between the pairs of hydrogen atoms of the two methyl groups in bis(toluene)chromium(0) cis -conformers rather than the stabilizing hydrogen-hydrogen interactions.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024410100109