Density functional studies on reactivity of Thiazole and some of its derivatives in the gas phase
Other Title(s)
دراسات في النشاط الكيميائى للثيازول و بعض من مشتقاته في الحالة الغازية بواسطة نظرية الكثافة الوظيفية
Joint Authors
al-Muqadamah, Ahmad Muhammad
Safi, Zaki F.
Anabah, Ala Muhammad.
Source
Journal of al-Aqsa University : Series of Natural Sciences
Issue
Vol. 22, Issue 1 (31 Jan. 2020), pp.74-113, 40 p.
Publisher
al-Aqsa University Deanship of Graduate Studies and Scientific Research
Publication Date
2020-01-31
Country of Publication
Palestine (Gaza Strip)
No. of Pages
40
Main Subjects
Abstract EN
The preference of B3LYP functional over eleven different hybrid functional in case of thiazole in the presence of 6-311++G(d,p) and aug-cc-pV(Q+d)Z basis sets was initially established through statistical evaluation of the estimated geometrical parameters with the observed ones.
Thiazole and its derivatives were fully optimized at DFT(B3LYP) with the aforementioned basis sets and ground state nature of each was confirmed through frequency calculations.
Proton affinity, gas-phase basicity, and chemical reactivity descriptors; frontier orbital, energy gap, chemical hardness, softness, electronegativity, electrophilicity and nucleophilicity were estimated at B3LYP/6-311++G (3df,2p)//B3LYP/6-311++G(d,p).
Aromaticity characteristics were confirmed using Harmonic Oscillator Model of Aromaticity (HOMA), Harmonic Oscillator Model of Heterocyclic Electron Delocalization (HOMHED) and Nucleus Independent Chemical Shift (NICS).
NICS calculations reflected that the aromaticity of thiazole is higher than any of its derivatives, while HOMA and HOMHED calculations showed that the aromatic characteristic superiority is associated with 2-nitrothiazole.
Results indicated that thiazole and its derivatives behave as nitrogen bases with moderate strength.
Proton affinity and gas phase basicity calculations were confirmed by Global reactivity calculations.
Energy gap and chemical hardness reflected a remarkable thiazole chemical stability.
Substituent effect on structural properties, aromaticity, PAs, GBs and global reactivity descriptors has been established.
Calculations showed, almostly, the order of reactivity based on the substituent group is Ph>NH2 > NO2and that 2-phenylthiazole showed the best corrosion inhibition efficiency.
American Psychological Association (APA)
al-Muqadamah, Ahmad Muhammad& Safi, Zaki F.& Anabah, Ala Muhammad.. 2020. Density functional studies on reactivity of Thiazole and some of its derivatives in the gas phase. Journal of al-Aqsa University : Series of Natural Sciences،Vol. 22, no. 1, pp.74-113.
https://search.emarefa.net/detail/BIM-1431078
Modern Language Association (MLA)
al-Muqadamah, Ahmad Muhammad…[et al.]. Density functional studies on reactivity of Thiazole and some of its derivatives in the gas phase. Journal of al-Aqsa University : Series of Natural Sciences Vol. 22, no. 1 (Jan. 2020), pp.74-113.
https://search.emarefa.net/detail/BIM-1431078
American Medical Association (AMA)
al-Muqadamah, Ahmad Muhammad& Safi, Zaki F.& Anabah, Ala Muhammad.. Density functional studies on reactivity of Thiazole and some of its derivatives in the gas phase. Journal of al-Aqsa University : Series of Natural Sciences. 2020. Vol. 22, no. 1, pp.74-113.
https://search.emarefa.net/detail/BIM-1431078
Data Type
Journal Articles
Language
English
Notes
Text in English ; abstracts in English and Arabic.
Record ID
BIM-1431078