A quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)

The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the molecules has been directly optimized and scanned using a multistate multiconfigurationsecond-order perturbation theory. We characterize the cis and trans molecules geometric domains ofthe ground states. The imaginary frequencies were not shown in frequency computation analysis ofthe optimized molecules. Also we calculate the electronic and thermal energy, polarizability,equilibrium constant, HOMO-LUMO energies gap and chemical hardness of the configurations in theground state. In general, the DFT results confirm the stability of the trans configurations among allstructures. In the last section of this study, the detonation parameters of the compounds are calculated.