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Firouzeh Nemati, Hossein Kiani, "Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions", Journal of Chemistry, vol. 9, Article ID 297582, 6 pages, 2012. https://doi.org/10.1155/2012/297582
Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π stacking.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.
