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 ...

The azotetrazole moiety represents a great platform for energetic materials, it offers planar and nitrogen-rich backbone, combined with high heat of formation, which easily can be functionalized tuned. Herein, we start from sodium 5-aminotetrazolate obtain two isomers by substitution reaction 2-chloroethanol. Azidoethyl nitratoethyl substituted azo- tetrazoles were finally synthesized oxidative...

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 mol...