Spectroscopic, Electronic and Non-Linear Properties of 2-[3-Phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic Acide

Abstract

Inthis study, 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyaceticacide was optimized by using B3LYP/6-311G+(d,p) and HF/6-311G+(d,p) basis sets.Firstly, calculated IR data ofcompound were calculated in gas phase by using of 6-311G+(d,p) basis sets ofB3LYP and HF methods and are multiplied with appropriate adjustment factors.Theoretical infrared spectrums are formed from the data obtained according toB3LYP and HF methods. Experimental IR values and theoretical values werecompared. In the identification of calculated IR data was used the veda4fprogram. Also, 1H-NMR and 13C-NMR spectral data valueswere calculated according to the method of GIAO using the program packageGaussian G09W Software. Experimental and theoretical values were inserted intothe graphic according to equitation of δexp=a+b. δ calc. The standard errorvalues were found via SigmaPlot program with regression coefficient of a and bconstants. Furthermore, molecular structure, HOMO and LUMO energy analysis,total static dipol moment (μ), the mean polarizability (<α>), theanisotropy of the polarizability (Δα), the mean first-order hyperpolarizability(<β>), electronegativity (c), hardness (h), molecular electrostatic potential maps (MEP) andMulliken charges of 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyaceticacide molecule have beeninvestigated by using B3LYP and HF levels with the 6-311G+(d,p) basis set.