DFT study of some benzo thiazol amine derivatives
Joint Authors
Abd al-Amir, Jihan H.
Mahdi, Lemya S.
Muhammad, Manal A.
Source
Journal of Kufa for Chemical Science
Issue
Vol. 2, Issue 1 (30 Jun. 2016), pp.1-12, 12 p.
Publisher
University of Kufa Faculty of Education for Women Department of Chemistry
Publication Date
2016-06-30
Country of Publication
Iraq
No. of Pages
12
Main Subjects
Abstract EN
In the present work , the adoption of the program (Gaussian 09) to use the method of calculation the total (Ab initio of method) according to the Density Function theory (DFT) , for the purpose of the expense of dimensional geometric ( lengths and angles bond) when the geometry of a balanced, functions thermodynamic, some physical properties, charges for Some Benzo Thiazol Amine Derivatives .
Also the results investigation Heat formation(ΔHf 0 (in kJ/mole) by using (semi-empirical method PM3 model in MOPAC) for these molecules and the results showed that the compound R-COOH(C8H6N2O2S) has less value which means high stability than the other’s.
Calculation results have shown that the compound RpClNO2(C7H4ClN3O2S) is more activity because it has the lower value of ΔE and hardness ɳ and has high value of (Ѡ Electrophilicity) and ),(χ Electronegativity) .
Also the results have shown that the compound R-CH3(C8H8N2S) has highest value of thermodynamic functions (E0 , H0 , G0 , A0 ) and the compound RpClNO2(C7H4ClN3O2S) has highest value of thermodynamic functions ( CV , CP ,S0) This difference in results come according to the difference of substituted groups
American Psychological Association (APA)
Muhammad, Manal A.& Abd al-Amir, Jihan H.& Mahdi, Lemya S.. 2016. DFT study of some benzo thiazol amine derivatives. Journal of Kufa for Chemical Science،Vol. 2, no. 1, pp.1-12.
https://search.emarefa.net/detail/BIM-904678
Modern Language Association (MLA)
Muhammad, Manal A.…[et al.]. DFT study of some benzo thiazol amine derivatives. Journal of Kufa for Chemical Science Vol. 2, no. 1 (Jun. 2016), pp.1-12.
https://search.emarefa.net/detail/BIM-904678
American Medical Association (AMA)
Muhammad, Manal A.& Abd al-Amir, Jihan H.& Mahdi, Lemya S.. DFT study of some benzo thiazol amine derivatives. Journal of Kufa for Chemical Science. 2016. Vol. 2, no. 1, pp.1-12.
https://search.emarefa.net/detail/BIM-904678
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 11-12
Record ID
BIM-904678