DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes

The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets. The geometrical parameters, dipole moments, HOMO...

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Detalles Bibliográficos
Autor principal: Osman, Osman I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5343776/
https://www.ncbi.nlm.nih.gov/pubmed/28157151
http://dx.doi.org/10.3390/ijms18020239

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5343776/
https://www.ncbi.nlm.nih.gov/pubmed/28157151
http://dx.doi.org/10.3390/ijms18020239

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