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  

作　　者：Fritzgerald Kogge Bine Numbonui Stanley Tasheh Julius Numbonui Ghogomu 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)

机构地区：[1]Research Unit of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, Univer-sity of Dschang, Dschang, Cameroon [2]Department of Chemistry, Faculty of Science, The University of Bamenda, Bambili-Bamenda, Cameroon

出　　处：《Computational Chemistry》2021年第4期215-237,共23页计算化学（英文）

摘　　要：A quantum chemical screening of two imidazole-based chalcone ligands: 2-</span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">[1-(3-(1H-imidazol-1-yl)propylimino)-3-(phenylallyl)]phenol and 2-</span></span></span><span><span><span style="font-family:"">[1-(3-(1H-</span></span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">imidazol-1-yl)propylimino)-3-4-nitrophenylallyl]phenol (hereinafter ref</span></span></span><span><span><span style="font-family:"">erred 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-</span></span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">corrected density functional theory (DFT-D3) and time-dependent DFT (TD-</span></span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">DFT) methods. From our results, Pd and Pt complexes have been observed to show excellent hole-transport properties, owing to their very small reorgani<span>zation energies. The <span>light </span>extraction efficiency of the HL1-Pt complex was de</span>duced to be particularly impressive, thus suitable for the manufacture of <span>hole transport</span> layer in violet light emitting diodes (LEDs). Moreover, redox potentials and chemical stability studies have enabled us </span></span></span><span><span><span style="font-family:"">to </span></span></span><span><span><span style="font-family:"">validate the greater <span>stability in moisture (towards oxidation), of HL2 complexes compared to th</span>eir 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, <span>para</span>-nitroaniline by factors of up to 12 in the case of HL2. These compounds, with tA quantum chemical screening of two imidazole-based chalcone ligands: 2-</span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">[1-(3-(1H-imidazol-1-yl)propylimino)-3-(phenylallyl)]phenol and 2-</span></span></span><span><span><span style="font-family:"">[1-(3-(1H-</span></span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">imidazol-1-yl)propylimino)-3-4-nitrophenylallyl]phenol (hereinafter ref</span></span></span><span><span><span style="font-family:"">erred 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-</span></span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">corrected density functional theory (DFT-D3) and time-dependent DFT (TD-</span></span></span><span><span><span style="font-family:""> </span></span></span><span><span><span style="font-family:"">DFT) methods. From our results, Pd and Pt complexes have been observed to show excellent hole-transport properties, owing to their very small reorgani<span>zation energies. The <span>light </span>extraction efficiency of the HL1-Pt complex was de</span>duced to be particularly impressive, thus suitable for the manufacture of <span>hole transport</span> layer in violet light emitting diodes (LEDs). Moreover, redox potentials and chemical stability studies have enabled us </span></span></span><span><span><span style="font-family:"">to </span></span></span><span><span><span style="font-family:"">validate the greater <span>stability in moisture (towards oxidation), of HL2 complexes compared to th</span>eir 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, <span>para</span>-nitroaniline by factors of up to 12 in the case of HL2. These compounds, with t

关 键 词：Density Functional Theory Time-Dependent Density Functional Theory Chalcone-Imidazoles Charge Transport and Nonlinear Optical Properties 

分 类 号：O17[理学—数学]