The effect of ground state proton transfer on cis-trans isomerization in 2 4-dihydroxy azobenzenes: A theoretical aspect in background of experimental observation

The paper represent insight of cis-trans isomerization in 2,4-dihydroxy azobenzene derivatives (ABOH ^Cl , ABOH ^CN , and ABOH ^NO ₂ ). The competition between cis-trans isomerization and ground state proton transfer in the ABOHs has been investigated through density functional theory (DFT) calculations at B3LYP/6-311+G(d,p) level. The ground state proton transfer in the ABOHs has been investigated using quantum theory of atoms in molecules (QTAIM). Besides, we have also studied and analysed the global reactivity, electrostatic potential (ESP) surface, Time-dependant density functional theory (TD-DFT), and frontier molecular orbitals (FMOs) of the compounds.