In silico screening of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate and some of its derivatives for their NLO activities using DFT

The nonlinear optical (NLO) properties of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate (EMAB) and some of its derivatives are investigated herein using the density functional theory (DFT) and time-dependent (TD)-DFT methods. The density functionals B3LYP, CAM-B3LYP, M06-2X and ωB9...

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Detalles Bibliográficos
Autores principales: Kiven, Dinyuy Emmanuel, Nkungli, Nyiang Kennet, Tasheh, Stanley Numbonui, Ghogomu, Julius Numbonui
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9832297/
https://www.ncbi.nlm.nih.gov/pubmed/36686549
http://dx.doi.org/10.1098/rsos.220430

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9832297/
https://www.ncbi.nlm.nih.gov/pubmed/36686549
http://dx.doi.org/10.1098/rsos.220430

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