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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Bibliographic Details
Main Authors: Ahmad Irfan, Abdullah G. Al-Sehemi
Format: Article
Language:English
Published: Elsevier 2015-05-01
Series:Journal of Saudi Chemical Society
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610312000439