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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Библиографические подробности

Главные авторы:	Halil Gökce, Fatih Şen, Yusuf Sert, Bakr F. Abdel-Wahab, Benson M. Kariuki, Gamal A. El-Hiti
Формат:	Artigo
Язык:	Inglês
Опубликовано:	MDPI AG 2022-03-01
Серии:	Molecules
Предметы:	DFT Hirshfeld surface analysis 1<i>H</i>-1,2,3-triazole-4-carbohydrazide molecular docking drug-likeness
Online-ссылка:	https://www.mdpi.com/1420-3049/27/7/2193
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