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

• Published in: Journal of fluorescence Vol. 32; no. 5; pp. 1857 - 1871
• Main Authors: Sakr, Mahmoud A. S., Sherbiny, Farag F., El-Etrawy, Abd-Allah Sh
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.09.2022; Springer Nature B.V
• Subjects: Absorption spectra; Analytical Chemistry; Biochemistry; Biological and Medical Physics; Biomedical and Life Sciences; Biomedicine; Biophysics; Biotechnology; Chemical bonds; Density functional theory; Energy gap; Energy harvesting; Hydrazines; Hydrazones; Molecular orbitals; Molecular structure; Open circuit voltage; Photovoltaic cells; Quantum chemistry; Review; Solar cells; Natural bond orbital (NBO); Quantum calculations; Hydrazone derivatives; Density functional theory (DFT); TD-DFT
• ISSN: 1053-0509; 1573-4994; 1573-4994
• DOI: 10.1007/s10895-022-03000-6

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 (E g ), 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.