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

Yıl 2019, Cilt: 6 , 162 - 170, 25.07.2019

Murat Beytur Haydar Yuksek

Öz

In
this study, 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic
acide was optimized by using B3LYP/6-311G+(d,p) and HF/6-311G+(d,p) basis sets.
Firstly, calculated IR data of
compound were calculated in gas phase by using of 6-311G+(d,p) basis sets of
B3LYP and HF methods and are multiplied with appropriate adjustment factors.
Theoretical infrared spectrums are formed from the data obtained according to
B3LYP and HF methods. Experimental IR values and theoretical values were
compared. In the identification of calculated IR data was used the veda4f
program. Also, ¹H-NMR and ¹³C-NMR spectral data values
were calculated according to the method of GIAO using the program package
Gaussian G09W Software. Experimental and theoretical values were inserted into
the graphic according to equitation of δexp=a+b. δ calc. The standard error
values were found via SigmaPlot program with regression coefficient of a and b
constants. Furthermore, molecular structure, HOMO and LUMO energy analysis,
total static dipol moment (μ), the mean polarizability (<α>), the
anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability
(<β>), electronegativity (c), hardness (h), molecular electrostatic potential maps (MEP) and
Mulliken charges of 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic
acide molecule have been
investigated by using B3LYP and HF levels with the 6-311G+(d,p) basis set. 

Anahtar Kelimeler

1, 2, 4-Triazol-5-one, GIAO, Non-Linear Properties, Electronegativity HOMO and LUMO

Kaynakça

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