Semi-empirical and DFT Structural Studies on Some Unsymmetrically Substituted Pyridines
Publish place: Organic Chemistry Journal، Vol: 1، Issue: 2
Publish Year: 1393
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_OCJ-1-2_003
تاریخ نمایه سازی: 19 شهریور 1396
Abstract:
Calculations are carried out on the structures of some unsymmetrically substituted pyridines using semi-empirical PM3 and density functional theory (DFT) B3LYP methods with 6-31G and 6-31++G** basis sets. The equilibrium structures and comparative heats of formation of these pyridine derivatives are investigated. Vibrational frequencies of the carbonyl groups and natural bond orbital (NBO) charges are calculated at B3LYP/6-31G level of theory for these compounds. In addition, the results obtained for these compounds in this study have been compared with those reported for the corresponding unsymmetrical 1,4-dihydropyridines
Authors
M. Abdoli-Senejani
Department of Chemistry, Islamic Azad University-Arak-Branch, P. O. Box ۳۸۱۳۵-۵۶۷, Arak, Iran
H Sabzyan
Department of Chemistry, University of Isfahan, Isfahan ۸۱۷۴۶-۷۳۴۴۱, Iran
H. R. Memarian
Department of Chemistry, Islamic Azad University-Arak-Branch, P. O. Box ۳۸۱۳۵-۵۶۷, Arak, Iran