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A Quantum Chemical Screening of Two Imidazole-chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study

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Computational Chemistry 2021年第4期9卷 215-237页

作者： Fritzgerald Kogge Bine Numbonui Stanley Tasheh Julius Numbonui Ghogomu Research Unit of Noxious Chemistry and Environmental Engineering Department of Chemistry Faculty of Science Univer-sity of Dschang Dschang Cameroon Department of Chemistry Faculty of Science The University of Bamenda Bambili-Bamenda Cameroon

A quantum chemical screening of two imidazole-based chalcone ligands: 2- [1-(3-(1H-imidazol-1-yl)propylimino)-3-(phenylallyl)]phenol and 2-[1-(3-(1H- imidazol-1-yl)propylimino)-3-4-nitrophenylallyl]phenol (hereinafter referred to as HL1 and HL2 respectively) and their Pd, Pt and Zn chelates for charge transport and nonlinear optical (NLO) properties, is reported via dispersion- corrected density functional theory (DFT-D3) and time-dependent DFT (TD- DFT) methods. From our results, Pd and Pt complexes have been observed to show excellent hole-transport properties, owing to their very small reorganization energies. The light extraction efficiency of the HL1-Pt complex was deduced to be particularly impressive, thus suitable for the manufacture of hole transport layer in violet light emitting diodes (LEDs). Moreover, redox potentials and chemical stability studies have enabled us to validate the greater stability in moisture (towards oxidation), of HL2 complexes compared to their HL1 counterparts. The first and second hyperpolarizabilities of both ligands and their complexes have been found to be outstandingly higher than those of the push-pull prototypical, para-nitroaniline by factors of up t

关键词： Density Functional Theory Time-Dependent Density Functional Theory chalcone-imidazoles Charge Transport and Nonlinear Optical Properties

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