A theoretical study of the linear, nonlinear optical properties and conformational analysis of 3-phenylthiophene and its fluoro derivatives with torsional dependence

3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values.

Section: Introductionmentioning

confidence: 99%

Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-Benzenesulfonyloxy)-Benzylideneamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One

AYTEMIZ¹,

Beytur²,

Haydar³

2022

“…Quantum chemical calculation methods have widely been used to theoretically predict the structural, spectroscopic, thermodynamic and electronic properties of molecular systems. The quantum chemical calculation methods provide support for experimental structural and spectroscopic studies (Uğurlu et al, 2007;Uğurlu, 2019;Kotan et al, 2020;Uğurlu, 2020;Uğurlu and Beytur, 2020;Beytur & Avinca, 2021). In the present study, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-ylazomethine)-phenyl cinnamate molecula (Gürsoy Kol et al, 2020) were optimized using B3LYP/6-311G(2d,p) basis set (Figure 1).…”

Section: Introductionmentioning

confidence: 99%

2-(3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-yl-Azomethine)-Phenyl Cinnamate: Theoretical and Experimentical Properties

AYTEMIZ¹,

Beytur²,

Haydar³

2022

In this study, theoretically spectral values of 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate was calculated according to Gaussian G09W software. These theoretical values were compared with experimental values and obtained the results are interpreted. For this purpose, firstly, 2-(3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl-azomethine)-phenyl cinnamate molecula were optimized using B3LYP/6-311G(2d,p) basis set. Bond angles, bond lengths, dihedral angles, dipole moments, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, mulliken charges and total energy of the molecule were calculated with B3LYP/6-311G(2d,p) basis set. UV-vis values in ethanol were calculated. In addition, Theoretically calculated IR values of this compound were calculated in gas phase. The calculated IR values are multiplied with appropriate scale factors and the values obtained according to B3LYP method is obtained using theoretical infrared spectrum. The identification of calculated IR values were used veda4f program. Finally, 1H-NMR and 13C-NMR spectral values according to GIAO method was calculated in gas phase and in DMSO solvent. Theoretically and experimentally 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. The calculated and experimental results were exhibited a very good agreement.

“…Scientists need to calculate very cheaply and quickly by computers without the need for physical experiments that can be achieved by working in laboratories. Physicists and chemists have preliminary information about the structure of drugs before synthesis by making calculations on the computer and enable them to determine the desired properties in the drug (Uğurlu et al, 2007;Uğurlu, 2019;Uğurlu, 2020;Uğurlu & Beytur, 2020). by using B3PW91 (Figure 1) and HF methods with the 6-311+G (d, p) basis set.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory and Ab Initio Hartree-Fock Computational Study of 2-[1-Acetyl-3-Methyl-4,5-Dihydro-1H-1,2,4-Triazol-5-One-4-Yl]-Phenoxyacetic Acide

Beytur¹,

Haydar²

2022

In the present theoretical study, the 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide was optimized by B3PW91 and HF methods 6-311+G (d.p) basis set using the Gaussian G09W program. The molecular structure, HOMO and LUMO energy analysis, electronic transitions, total static dipole moment, the mean polarizability, the anisotropy of the polarizability, the mean first-order hyperpolarizability, electronegativity, chemical hardness, molecular electrostatic potential maps (MEP) and Mulliken charges of 2-[1-acetyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acide molecule have been investigated by using B3PW91 and HF methods with the 6-311+G (d, p) basis set. The calculated IR data of titled compound were calculated in gas phase by using of 6311+G (d, p) basis sets of B3PW91 and HF methods and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3PW91 method. In the identification of calculated IR data was used the veda4f program. 1H-NMR and 13C-NMR spectral data values were calculated according to the method of GIAO using the program package Gaussian G09W Software. Experimental data were obtained from the literature. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. In addition, in vitro antioxidant properties of this compound was investigated.