M. Kalinowska, R. Świsłocka, E. Regulska, W. Lewandowski, "The effect of alkali metal ions on the electronic structure of p-anisic acid 1", Journal of Spectroscopy, vol. 24, Article ID 574024, 11 pages, 2010. https://doi.org/10.3233/SPE-2010-0480
The effect of alkali metal ions on the electronic structure of p-anisic acid 1
FT-IR (in solid state and solution), FT-Raman, UV and 1H, 13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesium p-methoxybenzoates (p-anisates) were registered, assigned and analyzed. 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 distribution in ligand was discussed.
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