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

• Main Authors: Irfan, A., Al Sehemi, A. G., Muhammad, S., Chaudhry, A. R., Kalam, A., Shkir, M., Al Salami, A. E., Asiri, A. M.
• Format: Article
• Published: Elsevier B.V. 2016
• Subjects: QC Physics
• Online Access: http://eprints.utm.my/id/eprint/71782/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-84961372004&doi=10.1016%2fj.jscs.2014.12.009&partnerID=40&md5=7ad7c1fb0e8c5d54090068e3fcc2d2f9

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.