Combined experimental and theoretical studies on molecular structures, spectroscopy of 4-(3-(2-amino-3,5-dibromophenyl)-1-(benzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitriles through NBO, FT-IR, HOMO-LUMO and NLO analyzes

摘要: The pyrazole compounds 4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl) benzonitriles (4–6) have been synthesized and characterized by elemental, IR, 1HNMR spectral methods. In addition, the were subjected to density functional theory for further understanding of molecular architecture optoelectronic properties. optimized geometric parameters in support corresponding experimental values. FT-IR spectra 4–6 investigated extensively using DFT employing B3LYP/6-31G (d,p) level theory. electrostatic potential analysis has utilized identify reactive sites title compounds. Natural bonding orbital proved inter- intra-molecular delocalization acceptor–donor interactions based on second-order perturbation interactions. calculated band gap energies revealed that charge transfer occurs within molecule. polarizability hyperpolarizability ...