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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2017
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| 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 |