DFT investigation of the electronic structure of amphetamines: effect of substituent on O and N chemical shielding and electric field gradient tensors

摘要

To understand the relationship between the electronic structure of amphetamines and their biological activity, a computational investigation was carried out to characterise the 0 and 14N, electric field gradient (EFG) tensors and nuclear quadrupole coupling constants (NQCC) as well as 17O,15N, 13C and 1H chemical shielding tensors of amphetamines. Calculation were performed with the B3LYP and PW91P86 density functional theory (DFT) methods with the 6-311++G(d,p) basis set. The anisotropic (Acr) and isotropic (