spectroscopic (ft-ir, raman, nmr) and dft quantum chemical studies on phenoxyacetic acid and its sodium salt光谱(红外、拉曼、nmr)和dft量子化学研究苯氧基乙酸及其钠盐.pdfVIP

Hindawi Publishing Corporation Spectroscopy: An International Journal Volume 27 (2012), Issue 5-6, Pages 307–313 doi:10.1155/2012/480282 Spectroscopic (FT-IR, Raman, NMR) and DFT Quantum Chemical Studies on Phenoxyacetic Acid and Its Sodium Salt M. Samsonowicz, E. Regulska, and W. Lewandowski Division of Chemistry, Bialystok University of Technology, 15-435 Bialystok, Poland Correspondence should be addressed to E. Regulska, e.regulska@.pl Copyright © 2012 M. Samsonowicz et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Abstract. FT-IR, Raman, and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed. Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++G∗∗ method. The atomic charges were calculated by Mulliken, NPA (natural population analysis), APT (atomic polar tensor), MK (Merz-Singh-Kollman method), and ChelpG (charges from electrostatic potentials using grid-based method) methods. Geometric as well as magnetic aromaticity indices, dipole moments, and energies were also calculated. The theoretical wavenumbers and intensities of IR spectra as well as chemical shifts in 1H and 13C NMR spectra were obtained. The calculated parameters were compared with experimental characteristics of these molecules. Keywords: Phenoxyacetic acid, sodium phenoxyacetate, FT-IR, Raman, DFT, molecular structure 1. Introduction Phenoxyacetic acid has been investigated by various researches because of its biological activities. It is useful in the treatment of insulin resistance and hyperglycemia [ 1]. Derivatives of phenoxyacetic acid are widely used in herbicide and pesticide formulations. The molecular basis of their mode of action is not fully understood. The estimation of the electronic charge distribution in me