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- W2106041823 abstract "Several computational approaches, including Gaussian-2 (G2) and nonlocal density functional theory (DFT-GGA ), 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 nitro-nitrite rearrangement. Taking zero-point 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 DFT-QGA values are 48.4 and 0.9 kcal/mole, and an activation energy of 48.7 kcal/mole for the nitro-nitrite rearrangement. The DFF-OGA results indicate that dissociation and rearrangement should be competitive for H2N-NO2. The same conclusion was reached earlier by Saxon and Yoshimine on the basis of MRCISD/6-3lG* calculations, although their computed energy requirements differ from the present ones by approximately 8 kcal/mole. © 1992 John Wiley & Sons, Inc." @default.
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- W2106041823 date "1992-03-14" @default.
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- W2106041823 title "Gaussian-2 and density functional studies of H2N?NO2 dissociation, inversion, and isomerization" @default.
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- W2106041823 doi "https://doi.org/10.1002/qua.560440845" @default.
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