TY  - JOUR
T1  - Quantum Chemical Calculations of 3-Benzyl-4-(3-Ethoxy-2-(4-Toluenesulfonlyoxy)-Benzlyideneamino]-4,5-Dihydro-1H-1,2,4-Triazol-5-One
AU  - Boy, Songul
AU  - Kotan, Gul
AU  - Beytur, Murat
AU  - Yuksek, Haydar
PY  - 2022
DA  - December
DO  - 10.55549/epstem.1219822
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 10
EP  - 20
VL  - 20
LA  - en
AB  - In this study, 3-Benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was theoretically investigated. Initialy, the molecule was optimized by using DFT(B3LYP)/6-31G(d, p)  basis set. The molecule’s structural  parameters (dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity , rotation constants, entropy , total energy, electronegativity, electron affinity, chemical softness and hardness), the energy gap (ΔEgap = ELUMO-EHOMO), mulliken atomic charges, the surface maps were calculated by using Gaussian09W program. 13C- NMR and 1H-NMR chemical shift values of molecule also were calculated by GIAO. In additon, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the veda4f program. Infrared spectra of molecul were formed according to obtained these values. The all spectroscopic and structural data of compounds were calculated by using 6-31G(d, p) basis set with density functional method (DFT/B3LYP) and compared with experimental values.
KW  - 4
KW  - 5-Dihydro-1H-1
KW  - 2
KW  - 4-triazol-5-one
KW  - Gaussian 09W
KW  - 6-31G(d
KW  - p)
KW  - DFT.
CR  - Boy, S., Kotan,G.,Yüksek, H., & Beytur, M. (2022). Quantum chemical calculations of 3-benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 10-20.
UR  - https://doi.org/10.55549/epstem.1219822
L1  - https://dergipark.org.tr/en/download/article-file/2835043
ER  -