Quantum Computational Investigation of (E)-1-(4-Methoxyphenyl)-5-methyl-N’-(3-phenoxybenzylidene)1H-1,2,3-triazole-4-carbohydrazide

Quantum Computational Investigation of (E)-1-(4-Methoxyphenyl)-5-methyl-N’-(3-phenoxybenzylidene)1H-1,2,3-triazole-4-carbohydrazide

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The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that char...

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Bibliographic Details
Main Authors: Abdel-Wahab, B.F (Author), El-Hiti, G.A (Author), Gökce, H. (Author), Kariuki, B.M (Author), Şen, F. (Author), Sert, Y. (Author)
Format: Article
Language:English
Published: MDPI 2022
Subjects:
1H-1,2,3-triazole-4-carbohydrazide
carbohydrazide
chemistry
conformation
DFT
drug-likeness
Hirshfeld surface analysis
hydrazine derivative
Hydrazines
infrared spectroscopy
Models, Molecular
Molecular Conformation
molecular docking
Molecular Docking Simulation
molecular model
quantum theory
Quantum Theory
Raman spectrometry
solvent
Solvents
Spectrophotometry, Ultraviolet
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
thermodynamics
Thermodynamics
triazole derivative
Triazoles
ultraviolet spectrophotometry
vibration
Vibration
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