The effect of alkali metal ions on the electronic structure ofp-anisic acid1

[摘要] FT-IR (in solid state and solution), FT-Raman, UV and1H,13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesiump-methoxybenzoates (p-anisates) were registered, assigned and analyzed. The structures of anisic acid and Li, Na and Kp-anisates were optimised at the B3LYP/6-311++G** level. The IR spectra and NPA, ChelpG and MK atomic charges were calculated. The effect of metal ions on the electronic charge distribution in ligand was discussed.

[学科分类] 光谱学