Theoretical investigation on heats of formation for derivatives of 1,2,4-triazole

Heats of formation (HOFs) for the derivatives of 1,2,4-triazole in gas at 298 K were determined for the first time using isodesmic reactions at B3P86/6-311G** level. The performance of employed theory level and isodesmic reactions for calculating HOFs was first verified to be accurate to within 1.6 kcal mol
^-1
by a test molecule system. The data of HOFs indicate that energetic materials with high positive HOFs can be obtained by introducing nitro, nitroamino group substituting at N atom.