INTERACTION BETWEEN HYDROGEN-PEROXIDE AND MOLECULAR NITROGEN

The structure, energetics, and infrared spectrum of the H2O2-N-2 compl ex has been studied by ab initio calculations and the FTIR matrix-isol ation technique. Computationally. only one stable conformation was fou nd, showing an almost linear hydrogen bond. The interaction energy of the H2O2-N-2 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 fo und to be strong enough to induce substantial perturbations on the fun damental vibrational modes of H2O2 upon complexation. (C) 1998 Elsevie r Science B.V.