Solvent effects on (15)N and (35)Cl NMR tensors of medazepam using polarizable continuum model and density functional theory

Density functional theory (DFT) was used to investigate the effects of solvent structure and intra-molecular interactions on the NMR shielding tensors of sedative medazepam. Results represented that the NMR tensors are dependent on the resonance interactions and chemical environment. However, their values are obviously different in the considered solvents. The obtained data demonstrated that as the solvent dielectric constant increases, trivalent (N(19)) and tetravalent (N(18)) nitrogens are deshielded and shielded, respectively. Furthermore, by increasing lone pair electrons contribution of nitrogen atoms in resonance interactions, the values of NMR chemical shielding around them increase.

کلیدواژه ها:

Medazepam ، Solvent effect ، NMR tensors ، NBO analysis