Title of article
Structure of hexakis-methylthiobenzene: A theoretical study
Author/Authors
Fleurat-Lessard، نويسنده , , Paul and Volatron، نويسنده , , François، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
5
From page
32
To page
36
Abstract
The structure of hexamethylthio-benzene C6S6Me6 has been studied by means of DFT and CCSD(T) calculations. Eight different conformers have been located and characterized as minima. Among the lowest energy structures found are those which are experimentally observed. Interconversion pathways between these conformers have been calculated. It is found that these interconversions occur through an asynchronous mechanism.
Journal title
Chemical Physics Letters
Serial Year
2009
Journal title
Chemical Physics Letters
Record number
1927007
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