Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions

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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy...

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Main Authors: Firouzeh Nemati, Hossein Kiani
Format: Article
Language:English
Published: Hindawi Limited 2012-01-01
Series:E-Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2012/297582
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spelling doaj-44945dd565554b2290a050d9040335132020-11-24T23:21:43ZengHindawi LimitedE-Journal of Chemistry0973-49452090-98102012-01-019140140610.1155/2012/297582Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium IonsFirouzeh Nemati0Hossein Kiani1Department of Chemistry, Faculty of Science, Semnan University, Semnan, IranDepartment of Chemistry, Faculty of Science, Semnan University, Semnan, IranAb 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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π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.http://dx.doi.org/10.1155/2012/297582
collection DOAJ
language English
format Article
sources DOAJ
author Firouzeh Nemati
Hossein Kiani
spellingShingle Firouzeh Nemati
Hossein Kiani
Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
E-Journal of Chemistry
author_facet Firouzeh Nemati
Hossein Kiani
author_sort Firouzeh Nemati
title Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
title_short Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
title_full Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
title_fullStr Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
title_full_unstemmed Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions
title_sort ab initio study of atropisomers of derivatives of n-benzyl-2-phenylpyridinium ions
publisher Hindawi Limited
series E-Journal of Chemistry
issn 0973-4945
2090-9810
publishDate 2012-01-01
description 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.
url http://dx.doi.org/10.1155/2012/297582
work_keys_str_mv AT firouzehnemati abinitiostudyofatropisomersofderivativesofnbenzyl2phenylpyridiniumions
AT hosseinkiani abinitiostudyofatropisomersofderivativesofnbenzyl2phenylpyridiniumions
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