The effect of alkali metal ions on the electronic structure of p-anisic acid 1. Issue 5 (2010)

• Record Type: Journal Article
• Authors: Kalinowska Kalinowska, M. M.; Świsłocka Świsłocka, R. R.; Regulska Regulska, E. E.; Lewandowski Lewandowski, W. W.
• Is Part Of: Spectroscopy. Volume 24:Issue 5(2010)
• Page Start: 449
• Page End: 459
• Publication Date: 2010
• Subjects: p-Anisic acid -- p-methoxybenzoic acid -- alkali metal methoxybenzoates -- FT-IR -- FT-Raman -- NMR -- B3LYP/6-311++G**
• DOI: 10.3233/SPE-2010-0480
• Languages: English
• ISSNs: 0712-4813

Abstract

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 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.