首页|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
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
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NETL
NSTL
万方数据
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.
NETL
NSTL
万方数据
