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- W2080201114 abstract "The molecules nitramine and dimethylnitramine have been studied using ab initio and semi-empirical molecular orbital methods. Nitramine is found to be non-planar at the amine group and dimethylnitramine is found to be planar, both in agreement with the experimental results. The N—N bonds in the two molecules are found to be very similar, in disagreement with the experimental results. The planarity of dimethylnitramine appears to be due to increased π bonding in the N—N bond. Calculated dipole moment values are in reasonable agreement with the experimental result. The barrier to inversion of the amine group in nitramine is likely to be less than the ab initio prediction of 7.9 kJ mol−1." @default.
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- W2080201114 date "1978-11-01" @default.
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- W2080201114 title "A theoretical investigation of nitramine structures" @default.
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- W2080201114 doi "https://doi.org/10.1016/0022-2860(78)87103-8" @default.
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