Open AccessAb InitioStudy of Atropisomers of Derivatives ofN-Benzyl-2-phenylpyridinium Ions
Author(s) -
Firouzeh Nemati,
Hossein Kiani
Publication year - 2011
Publication title -
journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2090-9063
pISSN - 2090-9071
DOI - 10.1155/2012/297582
Subject(s) - atropisomer , ab initio , ion , chemistry , ab initio quantum chemistry methods , computational chemistry , medicinal chemistry , stereochemistry , organic chemistry , molecule
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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π stacking.
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