Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and its p-chloro Derivative

Abstract

The Fourier Transform Infrared spectra of crystallized phenoxyacetic acid and p-chloro derivative have been recorded in the region 4000-400 cm -1 . The geometry was calculated by Hartree-Fock (HF), Density Functional Theory (B3LYP) and Moller Plesset(MP2) Perturbation theory invoking 6-311++g(d,p) basis set. The harmonic vibrational frequency and, infrared intensities have been investigated with the help of B3LYP methods. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compounds were also performed at B3LYP/6-311++g(d,p) level of theory. A detailed interpretation of the infrared spectra of Phenoxyacetic acid and p-chloro derivative of Phenoxy acetic acid have been reported.

Synthesis, Characterization, Hirshfeld Surface Analysis, Crystal Structure and Molecular Modeling Studies of 1-(4-(Methoxy(phenyl)methyl)-2-methylphenoxy)butan-2-one Derivative as a Novel α-Glucosidase Inhibitor

“…Modification of the oxyacetamideureido-phenyl moieties of compounds in the phenoxy acetic acid series is considered likely to lead to more potent antagonists. Therefore, phenoxyacetic acid analogues are interesting to study by various chemical and physical means, as these derivatives are very useful in hyperglycemia and insulin resistance treatment [10][11][12].…”

Development and Validation of A UV Spectroscopic Method for Analysis of Paracetamol in Bulk Powder and Tablet

“…Numerous methods like titrimetry [4][5][6] , voltammetry 7 , fluorimetry 8 colorimetry 9 , UV-spectrophotometry [10][11] , quantitative thin-layer chromatography (TLC) 10 , high-performance liquid chromatography (HPLC) [12][13][14][15] and gas chromatography (GC) 16 have been reported for the analysis of paracetamol alone and its combinations in pharmaceuticals. Method development is the setting up of an analytical procedure that will be appropriate for the analysis of a particular sample and makes the analysis simpler, sensitive and easier.…”