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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy...
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2012/297582 |
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| _version_ | 1832552350787567616 |
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| author | Firouzeh Nemati Hossein Kiani |
| author_facet | Firouzeh Nemati Hossein Kiani |
| author_sort | Firouzeh Nemati |
| collection | DOAJ |
| 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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π stacking. |
| format | Article |
| id | doaj-art-44945dd565554b2290a050d904033513 |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-44945dd565554b2290a050d9040335132025-02-03T05:58:52ZengWileyE-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 The series of electron-withdrawing and electron-donating groups have been replaced by 3-H phenyl and benzyl of N-benzyl-2-phenylpyridinium ions and the energy difference between the syn- and anti- forms discussed in terms of π-π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 |
| spellingShingle | Firouzeh Nemati Hossein Kiani Ab Initio Study of Atropisomers of Derivatives of N-Benzyl-2-phenylpyridinium Ions E-Journal of Chemistry |
| title | 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_short | 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 |
| url | http://dx.doi.org/10.1155/2012/297582 |
| work_keys_str_mv | AT firouzehnemati abinitiostudyofatropisomersofderivativesofnbenzyl2phenylpyridiniumions AT hosseinkiani abinitiostudyofatropisomersofderivativesofnbenzyl2phenylpyridiniumions |