Synthesis, molecular structure, spectroscopic investigations and computational study of a potential molecular switch of 2-([1,1’-biphenyl]-4-yl)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3 diazabicyclo [3.1.0]hex-3-ene

摘要: This work presents a combined experimental and theoretical study on photochromic compound, 2-([1,1’-biphenyl]-4-yl)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3 diazabicyclo [3.1.0]hex-3-ene, existing in closed form (‘A’) open (‘B’). The spectroscopic properties of the title compound have been investigated by using IR, UV–Vis 1H NMR techniques. molecular geometry data calculated density functional method (B3LYP) invoking 6-311G(d,p) basis set. UV-Vis spectra two forms were recorded. excitation energies, oscillator strength, etc., time-dependent theory (TD-DFT). Furthermore, electrostatic potential map (MEP), frontier orbital analysis (HOMO–LUMO), total state (TDOS) reactivity descriptors found discussed. We applied first-principles computational approach to light-sensitive switch. find that conductance isomers varies dramatically, which suggests this system has use as