DFT investigations of the ground and excited state geometries of the benzothiazine and benzisothiazol based anticancer drugs
Density-functional theory (DFT) is a prevailing method for predicting the geometry of organic compounds. The ground state geometries have been calculated at the B3LYP/6-31G∗∗ and PBE0/6-31G∗∗ levels of theories. The excited state geometries have been computed at time dependent DFT (TD-DFT) by using...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer
2015-05-01
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| coleção: | Journal of Saudi Chemical Society |
| Assuntos: | |
| Acesso em linha: | http://www.sciencedirect.com/science/article/pii/S1319610312000439 |
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