An ab initio quantum-chemical study of C6H5SO2CH3 and C6H5SO2CF3 in the MP2(full)/6-31+G* approximation with NBO analysis of wave functions

Autor:	M. B. Chura, V. M. Bzhezovskii
Rok vydání:	2007
Předmět:	Quantum chemical Crystallography chemistry.chemical_compound Molecular geometry Computational chemistry Chemistry Perpendicular Ab initio General Chemistry Benzene Wave function Stationary point Natural bond orbital
Zdroj:	Russian Journal of General Chemistry. 77:1780-1786
ISSN:	1608-3350 1070-3632
DOI:	10.1134/s1070363207100192
Popis:	Potential functions of internal rotation around $$C_{sp^2 } - S$$ bonds in C6H5SO2Ch3 (I) and C6H5SO2CF3 (II) were obtained by ab initio MP2(full)/6-31+G* calculations. The revealed stationary points were identified by solving vibration problems. In the energetically favorable conformations of I and II, the $$C_{sp^2 } - S - C_{sp^3 } $$ plane is perpendicular to the benzene ring plane. The barriers to rotation around the $$C_{sp^2 } - S$$ bonds in I and II are 20.81 and 28.23 kJ mol−1, respectively. The parameters of the molecular geometry were estimated. The wave functions were analyzed using the NBO formalism, and the distribution of natural charges over atoms was considered.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9b461360c577ee4b7bb0746dd7ce1fba https://doi.org/10.1134/s1070363207100192 Zobrazit plný text záznamu Plný text ve formátu PDF