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 t...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.展开更多
文摘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.
