TY  - JOUR
T1  - Calculation of Some Theoretical Properties of 3-(p-Methoxybenzyl)-4-(4-Hydroxybenzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One with DFT
AU  - Boy, Songul
AU  - Kotan, Gul
AU  - Yuksek, Haydar
PY  - 2022
DA  - December
DO  - 10.55549/epstem.1222679
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 120
EP  - 128
VL  - 20
LA  - en
AB  - In this study, the quantum chemical computations of 3-(p-methoxybenzyl)-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one that is a triazole derivaties were calculated using DFT method in the 6-311++G(d,p) basis set. Firstly, the molecule was optimized for the most stable positions of the atoms.  The nuclear magnetic rezonans (13C-NMR and 1H-NMR) data were calculated with the GIAO method in the Gaussian O9W package program and the results were compared with the experimental values in the literature. Furthermore, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the Veda 4 program. In this study, compound’s thermodynamic parameters such as (entropy S0, heat capacity CV0 and enthalpy H0), geometric properties (bond angle and length), electronic parameters (global hardness (η), electron affinity (A), electronegativity (χ), softness (σ) and ionization potential (I), ELUMO-EHOMO energy gap, HOMO-LUMO energy), dipole moment, mulliken atomic charges were also studied.
KW  - DFT
KW  - The Gaussian O9W
KW  - HOMO-LUMO
KW  - NLO.
CR  - Boy, S., Yüksek,H., & Kotan,G. (2022). Calculation of some theoretical properties of 3-(p-methoxybenzyl)-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one with DFT. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 120-128.
UR  - https://doi.org/10.55549/epstem.1222679
L1  - https://dergipark.org.tr/en/download/article-file/2846404
ER  -