The electro-optical and charge transport study of imidazolidin derivative : quantum chemical investigations
Joint Authors
Abu al-Kalam
Muhammad, Shabir
Chaudhry, Ijaz R.
Shuqayr, Muhammad
al-Salami, A. E.
Asiri, Abd Allah Muhammad
Irfan, Ahmad
al-Suhaymi, Abd Allah G.
Source
Journal of Saudi Chemical Society
Issue
Vol. 20, Issue 6 (30 Nov. 2016), pp.680-685, 6 p.
Publisher
Publication Date
2016-11-30
Country of Publication
Saudi Arabia
No. of Pages
6
Main Subjects
Abstract EN
Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials.
The present investigation deals with the in depth study of (Z)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (STMI) with respect to their structural, electronic, optical and charge transport properties as semiconducting material.
The ground and first excited state geometries were optimized by applying density functional theory (DFT) and time dependent DFT, respectively.
The light has been shed on the frontier molecular orbitals (FMOs) and observed comprehensible intramolecular charge transfer (ICT) from the highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs).
The absorption, emission, ionization potentials (IP), electron affinities (EA), total and partial densities of states and structure-property relationship have been discussed.
Finally, hole as well as electron reorganization energies, transfer integrals and intrinsic mobilities have been calculated then charge transport behavior of STMI was discussed, intensively.
ھ 2015 The Authors.
Production and hosting by Elsevier B.V.
on behalf of King Saud University.
This is an open access article under the CC BY-NC-NDlicense (http://creativecommons.org/licenses/by-nc-nd/4.0/).
American Psychological Association (APA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.& Muhammad, Shabir& Chaudhry, Ijaz R.& Abu al-Kalam& Shuqayr, Muhammad…[et al.]. 2016. The electro-optical and charge transport study of imidazolidin derivative : quantum chemical investigations. Journal of Saudi Chemical Society،Vol. 20, no. 6, pp.680-685.
https://search.emarefa.net/detail/BIM-716925
Modern Language Association (MLA)
Irfan, Ahmad…[et al.]. The electro-optical and charge transport study of imidazolidin derivative : quantum chemical investigations. Journal of Saudi Chemical Society Vol. 20, no. 6 (Nov. 2016), pp.680-685.
https://search.emarefa.net/detail/BIM-716925
American Medical Association (AMA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.& Muhammad, Shabir& Chaudhry, Ijaz R.& Abu al-Kalam& Shuqayr, Muhammad…[et al.]. The electro-optical and charge transport study of imidazolidin derivative : quantum chemical investigations. Journal of Saudi Chemical Society. 2016. Vol. 20, no. 6, pp.680-685.
https://search.emarefa.net/detail/BIM-716925
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 684-685
Record ID
BIM-716925