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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Autors principals:	Halil Gökce, Fatih Şen, Yusuf Sert, Bakr F. Abdel-Wahab, Benson M. Kariuki, Gamal A. El-Hiti
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2022-03-01
Col·lecció:	Molecules
Matèries:	DFT Hirshfeld surface analysis 1<i>H</i>-1,2,3-triazole-4-carbohydrazide molecular docking drug-likeness
Accés en línia:	https://www.mdpi.com/1420-3049/27/7/2193
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