Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-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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Detalles Bibliográficos
Autores principales: Gökce, Halil, Şen, Fatih, Sert, Yusuf, Abdel-Wahab, Bakr F., Kariuki, Benson M., El-Hiti, Gamal A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000758/
https://www.ncbi.nlm.nih.gov/pubmed/35408592
http://dx.doi.org/10.3390/molecules27072193

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000758/
https://www.ncbi.nlm.nih.gov/pubmed/35408592
http://dx.doi.org/10.3390/molecules27072193

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