the effect of alkali metal ions on the electronic structure of p-anisic acid 1碱金属离子的电子结构的影响p-anisic酸1.pdfVIP

Spectroscopy 24 (2010) 449–459 449 DOI 10.3233/SPE-2010-0480 IOS Press The effect of alkali metal ions on the electronic structure of p-anisic acid 1 ∗ ´ M. Kalinowska, R. Swisłocka, E. Regulska and W. Lewandowski Department of Chemistry, Białystok Technical University, Białystok, Poland Abstract. 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 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. Keywords: p-Anisic acid, p-methoxybenzoic acid, alkali metal methoxybenzoates, FT-IR, FT-Raman, NMR, B3LYP/6- 311++G** 1. Introduction In order to understand the nature of interactions of biologically important ligands it is necessary to carry out the physico-chemical studies of these compounds with their biological targets (e.g., receptors in the cell or important cell components). Results of this study make it possible to predict some properties of a molecule, such as its reactivity, durability of complex compounds and affinity to enzymes. In this paper the effect of alkali metal cations (Li, Na, K, Rb, Cs) on the molecular structure of p-methoxybenzoic acid (p-anisic acid) was studied. Methoxybenzoic acids are known to be important inhibitors in growth of bacteria and they influence the catalytic activity of many enzymes [1]. From this point of view it is very important to study the effect of substitutents and m