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...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Halil Gökce, Fatih Şen, Yusuf Sert, Bakr F. Abdel-Wahab, Benson M. Kariuki, Gamal A. El-Hiti
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	MDPI AG 2022-03-01
Цуврал:	Molecules
Нөхцлүүд:	DFT Hirshfeld surface analysis 1<i>H</i>-1,2,3-triazole-4-carbohydrazide molecular docking drug-likeness
Онлайн хандалт:	https://www.mdpi.com/1420-3049/27/7/2193
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!