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
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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π stacking.
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