%0 Journal Article
%T 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
%A Fritzgerald Kogge Bine
%A Numbonui Stanley Tasheh
%A Julius Numbonui Ghogomu
%J Computational Chemistry
%P 215-237
%@ 2332-5984
%D 2021
%I Scientific Research Publishing
%R 10.4236/cc.2021.94012
%X A
quantum chemical screening of two imidazole-based chalcone ligands: 2-</span></span><span><span><span style=\"font-family:&quot;\"> </span></span></span><span><span><span style=\"font-family:&quot;\">[1-(3-(1H-imidazol-1-yl)propylimino)-3-(phenylallyl)]phenol and 2-</span></span></span><span><span><span style=\"font-family:&quot;\">[1-(3-(1H-</span></span></span><span><span><span style=\"font-family:&quot;\"> </span></span></span><span><span><span style=\"font-family:&quot;\">imidazol-1-yl)propylimino)-3-4-nitrophenylallyl]phenol
(hereinafter ref</span></span></span><span><span><span style=\"font-family:&quot;\">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:&quot;\"> </span></span></span><span><span><span style=\"font-family:&quot;\">corrected density functional theory (DFT-D3) and time-dependent DFT (TD-</span></span></span><span><span><span style=\"font-family:&quot;\"> </span></span></span><span><span><span style=\"font-family:&quot;\">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:&quot;\">to </span></span></span><span><span><span style=\"font-family:&quot;\">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 the exception
of the HL2-Pt complex, are thus interesting candidates having wide transparency
tradeoffs for NLO efficiency in the manufacture of optoelectronic and photonic
devices capable of second and third-order NLO response. Finally, metal
chelation has been established to enhance the NLO response of all the
chalcone-based imidazole ligands investigated as a result of metal-ligand
charge transfer and ligand-</span></span></span><span><span><span
%K Density Functional Theory
%K Time-Dependent Density Functional Theory
%K Chalcone-Imidazoles
%K Charge Transport and Nonlinear Optical Properties
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=112526