2024/12/21 by RAFIQ, ISSAM, EL Assyry, A., Hassan, S. A. +1
paper · doi:10.48317/imist.prsm/morjchem-v13i1.50346
This study combines both experimental and theoretical methods comprehensively to explore the detailed molecular properties of a series of hydrazine derivatives: (E)-1-(2,4-dinitrophenyl)-2-(2,4 dihydroxybenzylidene) hydrazine (H1), (E)-1-(2,4-dinitrophenyl)-2-(4-isopropylbenzylidene) hydrazine (H2), (E)-1-(2,4-dinitrophenyl)-2-(4-methylbenzylidene) hydrazine (H3), and (E)-1-(2,4-dinitrophenyl)-2-(4-chlorobenzylidene) hydrazine (H4). The hydrazine derivatives were synthesized and characterized experimentally, followed by computational simulations using the DFT/B3LYP/6-31G(d,p) level of theory to optimize their geometries and assess their molecular properties. The study highlights significant polarization effects between the dinitrophenyl and benzylidene groups, which significantly impact the reactivity and stability of these compounds. Key molecular parameters, including atomic charges, electronic density distributions, electrostatic potentials, HOMO and LUMO energies, and dipole moments, were thoroughly analyzed. The combined experimental and theoretical results provide comprehensive insights into the structural and electronic properties of these hydrazine derivatives, emphasizing their potential applications in organic electronics and photovoltaic materials. This dual approach not only enhances our understanding of the compounds' behavior but also supports future advancements in material science and applied chemistry. Keywords: DFT, Atomic charges, Electronic density, Electrostatic potentials, Dipolar moments.