The effect of alkali metal ions on the electronic structure of p-anisic acid 1

Abstract

FT-IR (in solid state and solution), FT-Raman, UV and 1 H, 13 C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesium p-methoxybenzoates (p-anisates) were registered, assigned and ana- lyzed. The structures of anisic acid and Li, Na and K p-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 distribu- tion in ligand was discussed.