The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

Irfan, Ahmad and Al-Sehemi, Abdullah G. and Muhammad, Shabbir and Chaudhry, Aijaz Rasool and Kalam, Abul and Shkir, Mohd and AL-Salami, A.E. and Asiri, Abdullah M. (2015) The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations. Journal of Saudi Chemical Society. ISSN 13196103 (In Press)

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Official URL: http://dx.doi.org/10.1016/j.jscs.2014.12.009

Abstract

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.

Item Type: Article
Subjects: Chemistry
Physics
Divisions: College of Sciences > Physics
Depositing User: Dr. AIJAZ RASOOL CHAUDHRY
Date Deposited: 18 Nov 2015 21:25
Last Modified: 18 Nov 2015 21:25
URI: http://eprints.kku.edu.sa/id/eprint/151

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