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

Document Type: Research Paper


Chemistry Department, Faculty of Science, Azarbaijan Shahid Madani University, Tabriz, Iran


The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cis
configurations 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 at
temperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the ground
state of the molecules has been directly optimized and scanned using a multistate multiconfiguration
second-order perturbation theory. We characterize the cis and trans molecules geometric domains of
the ground states. The imaginary frequencies were not shown in frequency computation analysis of
the optimized molecules. Also we calculate the electronic and thermal energy, polarizability,
equilibrium constant, HOMO-LUMO energies gap and chemical hardness of the configurations in the
ground state. In general, the DFT results confirm the stability of the trans configurations among all
structures. In the last section of this study, the detonation parameters of the compounds are calculated.