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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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שמור ב:
Principais autores: Halil Gökce, Fatih Şen, Yusuf Sert, Bakr F. Abdel-Wahab, Benson M. Kariuki, Gamal A. El-Hiti
פורמט: Artigo
שפה:Inglês
יצא לאור: MDPI AG 2022-03-01
סדרה:Molecules
נושאים:
DFT
Hirshfeld surface analysis
1<i>H</i>-1,2,3-triazole-4-carbohydrazide
molecular docking
drug-likeness
גישה מקוונת:https://www.mdpi.com/1420-3049/27/7/2193
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