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

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. © Higher Education Press and Springer-Verlag Berlin Heidelberg 2011.