Thermal Decomposition of Energetic Materials 78. Vibrational and Heat of Formation Analysis of Furazans by DFT

Density functional theory (DFT) was used to calculate the heats of formation and infrared active vibrational frequencies of twelve furazan compounds. The absolute values of the heats of formation are unreliable but the trends with systematic variations of the bridge and terminal groups are reasonable. The assignments of the vibrational motions to IR frequencies based on a force field analysis are given to clarify the complex coupling in these molecules.