Molecular design, geometry structures and stability for pyrrole substitutes, DFT : study as organic solar cell system : (one anchoring system)
Other Title(s)
تصميم جزيئي و هندسي و الاستقراية لمعوضات البايرول : دراسة باستخدام نظرية دالة الكثافة الالكترونية كنظام للخلايا الشمسية العضوية (نظام آحادي الرسو)
Joint Authors
Ismail, Sadiq Muhammad Hasan
Husayn, Kawkab A.
al-Shawi, Jasim Muhammad Salih
Source
Journal of Kufa for Chemical Science
Issue
Vol. 2, Issue 1 (30 Jun. 2016)14 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
14
Main Subjects
Abstract EN
The theoretical electron properties of Pyrrole Substitutes ( S1, S2, S3, and S4 ) 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 DVZ(d).
The optimized structures of compounds have the global minimum energy.
It was found that the dipole moment of compound (S2) have high values compared with the Compounds (S1,S3,S4).
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 S4> S3> S2> S1.
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.
the adsorption energy between the compounds and the TiO2 surface was studied.
The most suitable adsorption configurations high value of adsorption energy was compound S2
American Psychological Association (APA)
Ismail, Sadiq Muhammad Hasan& al-Shawi, Jasim Muhammad Salih& Husayn, Kawkab A.. 2016. Molecular design, geometry structures and stability for pyrrole substitutes, DFT : study as organic solar cell system : (one anchoring system). Journal of Kufa for Chemical Science،Vol. 2, no. 1.
https://search.emarefa.net/detail/BIM-904661
Modern Language Association (MLA)
Ismail, Sadiq Muhammad Hasan…[et al.]. Molecular design, geometry structures and stability for pyrrole substitutes, DFT : study as organic solar cell system : (one anchoring system). Journal of Kufa for Chemical Science Vol. 2, no. 1 (Jun. 2016).
https://search.emarefa.net/detail/BIM-904661
American Medical Association (AMA)
Ismail, Sadiq Muhammad Hasan& al-Shawi, Jasim Muhammad Salih& Husayn, Kawkab A.. Molecular design, geometry structures and stability for pyrrole substitutes, DFT : study as organic solar cell system : (one anchoring system). Journal of Kufa for Chemical Science. 2016. Vol. 2, no. 1.
https://search.emarefa.net/detail/BIM-904661
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references.
Record ID
BIM-904661