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Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
Firouzeh Nemati
1 and Hossein Kiani11Department of Chemistry, Faculty of Science, Semnan University, Semnan, Iran
Received27 Nov 2010
Accepted05 Jan 2011
Abstract
Ab initio calculation at RHF/6-31G* level of theory for geometry optimization of conformers of N-benzyl-2-phenylpyridinium ions are reported. The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π stacking.
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Copyright © 2012 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
