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

Abstract

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