Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications

Abstract

Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular electrostatic potential (MESP), and local reactivity usage Fukui function for six TC derivatives compounds. DFT, NBO, MESP, and local reactivity calculations were obtained via utilizing CAM-Becke's three-parameter functional and Leee Yange Parr (CAM-B3LYP) functional and 6-311G + + (2d, 2p) basis set. Optimized molecular structures for all studied compounds were obtained usage the DFT/CAM-B3LYP/6-311G + + (2d, 2p) method. In addition, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (Eg), light harvest efficiency (LHE), and open-circuit voltage (Voc) of all studied MSs are calculated and illustrated. These properties indicate that these molecular modeling structures as good candidates for utilization in organic DSSCs. The calculated spectroscopic investigations of hydrazine derivatives have been obtained by applying the TD/CAM-B3LYP/6-311G + + (2d, 2p) method. the calculated UV–Vis absorption spectra for molecular structures under study show nice correlations with experimental spectra.

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

“…The DFT [30] and TD-DFT [31] with def2svp [32] basis set and various functionals were employed to choice the most suitable one. For this purpose, the cited energy gap (E g ) 1.70 eV value was taken as the reference, and the E g values determined from four various functionals B3LYP [33], MPW1PW91 [34], CAM-B3LYP [35] and PBEPBE [36] were contrasted with it. The E g obtained by the above functionals are 2.01, 4.48, 2.30, and 2.30 eV in sequence.…”

Theoretical design and evaluation of efficient small donor molecules for organic solar cells

“…The quantum calculations were performed using the software Gaussian 16 [38] and the results were decoded using GaussView 6.0 [39]. DFT [40] at four functionals of B3LYP [41], MPW1PW91 [42], CAM-B3LYP [43], and ωB97X-D [44] are used to optimize reference molecules, together 6-311G (d, p) [45] basis set. To support DFT, the maximum absorption of reference is compared to experimental values.…”

Development of QSRR model for hydroxamic acids using PCA-GA-BP algorithm incorporated with molecular interaction-based features

“…The lowest energy structures were further optimized by undergoing ( Turner et al, 2017 ) (PM7) ( Stewart, 2013 ; Turner et al, 2017 ) in Molecular Orbital PACkage (MOPAC 2016) method. Then we used Schrödinger software to carry out the optimization function applying the Becke 3-parameter (exchange) with correlation by Lee Yang and Parr (B3LYP) ( Becke, 1988 ; Lee et al, 1988 ; Becke, 1993 ; Stephens et al, 1994 ; Adekoya et al, 2022 ; Sakr et al, 2022 ) functional and the 6-31G (**) ( Frisch et al, 1984 ; Adekoya et al, 2022 ; Sakr et al, 2022 ) basis set, density functional theory (DFT) ( Calais, 1993 ; Koch and Holthausen, 2001 ; Adekoya et al, 2022 ; Sakr et al, 2022 ), and the standard Poisson-Boltzmann continuum solvation function (PBF) ( Gilson et al, 1985 ; Sharp and Honig, 1990 ; Tomasi and Persico, 1994 ; Wang et al, 2017 ) for further geometry optimization.…”