Interaction between hydrogen peroxide and molecular nitrogen

The structure, energetics, and infrared spectrum of the H2O2–N2 complex has been studied by ab initio calculations and the FTIR matrix-isolation technique. Computationally, only one stable conformation was found, showing an almost linear hydrogen bond. The interaction energy of the H2O2–N2 complex was calculated to be −5.7 kJ mol−1 at the MP2/6-31++G(2d, 2p) level of theory. Experimentally, the interaction was found to be strong enough to induce substantial perturbations on the fundamental vibrational modes of H2O2 upon complexation.