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Investigation of molecular structure, chemical reactivity and stability for pyrrole substitutes (dual anchoring system) using density functional theory
Other Title(s)
دراسة للتركيب الجزيئي، و الفعالية الكيميائية و الاستقرارية لمعوضات البايرول (نظام مزدوج رسو) باستخدام نظرية دالة الكثافة الإلكترونية
Joint Authors
Husayn, Kawkab Ali
Ismail, Sadiq Muhammad Hasan
al-Shawi, Jasim Muhammad Salih
Source
Journal of Basrah Researches : Sciences
Issue
Vol. 41, Issue 3A (30 Sep. 2015), pp.24-35, 12 p.
Publisher
University of Basrah College of Education for Pure Sciences
Publication Date
2015-09-30
Country of Publication
Iraq
No. of Pages
12
Main Subjects
Topics
Abstract EN
The theoretical electron properties of Pyrrole Substitutes (R1, R2, R3 and R4) were carried out by using quantum chemical calculations.
The optimized structures were obtained by the Density Functional Theory DFT/B3LYP level of theory using the basis set 6-31G.
The optimized structures of compounds have the global minimum energy.
It was found that the dipole moment of compound (R1) have high values compared with the Compounds (R2,R3,R4).
Global descriptors such as the MO energies of HOMO, LUMO levels and ΔE, were determined and used to identify the differences in the stability and reactivity of compounds.
In general, the calculated values lead to the conclusion that on the one hand the stability of the compounds are R3>R4>R1>R2.
On the other hand, the theoretical study of novel acceptor-donor organic materials based on these compounds has been investigated.
Different electron side groups were introduced to investigate their effects on the electronic structure; HOMO, LUMO and energy gap.
The structural and electronic study as shown in this paper in hand for these compounds could help to design more efficient functional photovoltaic organic materials.
American Psychological Association (APA)
al-Shawi, Jasim Muhammad Salih& Husayn, Kawkab Ali& Ismail, Sadiq Muhammad Hasan. 2015. Investigation of molecular structure, chemical reactivity and stability for pyrrole substitutes (dual anchoring system) using density functional theory. Journal of Basrah Researches : Sciences،Vol. 41, no. 3A, pp.24-35.
https://search.emarefa.net/detail/BIM-655670
Modern Language Association (MLA)
al-Shawi, Jasim Muhammad Salih…[et al.]. Investigation of molecular structure, chemical reactivity and stability for pyrrole substitutes (dual anchoring system) using density functional theory. Journal of Basrah Researches : Sciences Vol. 41, no. 3A (2015), pp.24-35.
https://search.emarefa.net/detail/BIM-655670
American Medical Association (AMA)
al-Shawi, Jasim Muhammad Salih& Husayn, Kawkab Ali& Ismail, Sadiq Muhammad Hasan. Investigation of molecular structure, chemical reactivity and stability for pyrrole substitutes (dual anchoring system) using density functional theory. Journal of Basrah Researches : Sciences. 2015. Vol. 41, no. 3A, pp.24-35.
https://search.emarefa.net/detail/BIM-655670
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 33-35
Record ID
BIM-655670