Quantum Computational Investigation of (<i>E</i>)-1-(4-methoxyphenyl)-5-methyl-<i>N</i>′-(3-phenoxybenzylidene)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide

Quantum Computational Investigation of (<i>E</i>)-1-(4-methoxyphenyl)-5-methyl-<i>N</i>′-(3-phenoxybenzylidene)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide

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: Halil Gökce, Fatih Şen, Yusuf Sert, Bakr F. Abdel-Wahab, Benson M. Kariuki, Gamal A. El-Hiti
Format: Article
Language:English
Published: MDPI AG 2022-03-01
Series:Molecules
Subjects:
DFT
Hirshfeld surface analysis
1<i>H</i>-1,2,3-triazole-4-carbohydrazide
molecular docking
drug-likeness
Online Access:https://www.mdpi.com/1420-3049/27/7/2193

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https://www.mdpi.com/1420-3049/27/7/2193

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