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Theoretical Investigation of para Amino-Dichloro Chalcone Isomers. Part II: A DFT Structure–Stability Study of the FMO and NLO Properties
[Image: see text] The density functional theory (DFT) method using the functional hybrid (B3LYP) and 6-311G(d,p) basis set was utilized for the geometry optimization with dispersion correction, procedure (GO + DC), for the E and Z chalcone isomers -1-(4-aminophenyl)- 3-(i,j-dichlorophenyl)prop-2-en-...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9909800/ https://www.ncbi.nlm.nih.gov/pubmed/36777615 http://dx.doi.org/10.1021/acsomega.2c07148 |