%A Asadollah FARHADI, Mohammad Ali TAKASSI, Hamid Reza MEMARIAN, Mousa SOLEYMANI %T 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 %0 Journal Article %D 0 %J Front. Chem. China %J Frontiers of Chemistry in China %@ 1673-3495 %R 10.1007/s11458-011-0223-z %P 91-97 %V %N %U {https://journal.hep.com.cn/fcc/EN/10.1007/s11458-011-0223-z %8 2011-06-05 %X

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.