GAUSSIAN-2 AND DENSITY FUNCTIONAL-STUDIES OF H2N-NO2 DISSOCIATION, INVERSION, AND ISOMERIZATION
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Several computational approaches, including Gaussian2 (G2) and nonlocal density functional theory (DFTGGA ), have been used to calculate the energy requirements for (a) H2NNO2 dissociation (through NN bond scission), (b) inversion of the amine group, and (c) isomerization through the nitronitrite rearrangement. Taking zeropoint energies into account, the G2 predictions are 53.6 kcal/mole for the dissociation energy and 1.5 kcal/mole for the inversion barrier. The corresponding DFTQGA values are 48.4 and 0.9 kcal/mole, and an activation energy of 48.7 kcal/mole for the nitronitrite rearrangement. The DFFOGA results indicate that dissociation and rearrangement should be competitive for H2NNO2. The same conclusion was reached earlier by Saxon and Yoshimine on the basis of MRCISD/63lG* calculations, although their computed energy requirements differ from the present ones by approximately 8 kcal/mole. 1992 John Wiley & Sons, Inc. Copyright 1992 John Wiley & Sons, Inc.