Computational evaluation concerning the deviation of the atoms in 1- and 4-postions on the six-member ring and the effects on 1HNMR chemical shift
Asadollah FARHADI 1Mohammad Ali TAKASSI 1Hamid Reza MEMARIAN 2Mousa SOLEYMANI1
作者信息
- 1. Faculty of Science, University of Petroleum Technology, Ahwaz 61981-44471, Iran
- 2. Department of Chemistry, Faculty of Science, University of Isfahan,Isfahan 81746-73441, Iran
- 折叠
Abstract
Density functional theory (DFT) calculations were carried out on some cyclohexane derivatives to investigate the deviation atoms on the 1- and 4-positions of chair plane. The deviations of chair plane of two position in the cyclohexane derivatives were calculated at the B3LYP/6-31 ++ G(d,p) level. Furthermore, we investigated the correlation between deviations of two positions from chair plane on the chemical shift hydrogen atoms on the 4-position.
Key words
cyclohexane/heterocyclohexane/deviation/B3LYP/6-31 ++ G(d,p)/chemical shift引用本文复制引用
出版年
2011
NETL
NSTL
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