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

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...