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

13Citations
Citations of this article
10Readers
Mendeley users who have this article in their library.

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.

Cite

CITATION STYLE

APA

Irfan, A., Al-Sehemi, A. G., Muhammad, S., Chaudhry, A. R., Kalam, A., Shkir, M., … Asiri, A. M. (2016). The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations. Journal of Saudi Chemical Society, 20(6), 680–685. https://doi.org/10.1016/j.jscs.2014.12.009

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free