DFT investigations of the ground and excited state geometries of the benzothiazine and benzisothiazol based anticancer drugs
Joint Authors
Irfan, Ahmad
al-Suhaymi, Abd Allah G.
Source
Journal of Saudi Chemical Society
Issue
Vol. 19, Issue 3 (30 Jun. 2015), pp.318-321, 4 p.
Publisher
Publication Date
2015-06-30
Country of Publication
Saudi Arabia
No. of Pages
4
Main Subjects
Abstract EN
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 TD-B3LYP / 6-31G** and TD-PBE0 / 6-31G** levels of theories.
It has been revealed that the PBE0 functional is better than B3LYP to predict the S–O and S–C bond lengths.
Both of the functionals could not reproduce the S–N bond lengths.
The B3LYP is good to imitate the C–N and C–O bond lengths.
The C–C and C–Cl bond lengths have been impersonated by both the functionals.
Moreover, it has also been revealed that the S–N bond length elongated while the C–N bond length shortened from ground to excited state.
American Psychological Association (APA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.. 2015. DFT investigations of the ground and excited state geometries of the benzothiazine and benzisothiazol based anticancer drugs. Journal of Saudi Chemical Society،Vol. 19, no. 3, pp.318-321.
https://search.emarefa.net/detail/BIM-566364
Modern Language Association (MLA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.. DFT investigations of the ground and excited state geometries of the benzothiazine and benzisothiazol based anticancer drugs. Journal of Saudi Chemical Society Vol. 19, no. 3 (2015), pp.318-321.
https://search.emarefa.net/detail/BIM-566364
American Medical Association (AMA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.. DFT investigations of the ground and excited state geometries of the benzothiazine and benzisothiazol based anticancer drugs. Journal of Saudi Chemical Society. 2015. Vol. 19, no. 3, pp.318-321.
https://search.emarefa.net/detail/BIM-566364
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 321
Record ID
BIM-566364