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- W1972655935 abstract "A non-empirical valence bond method is used to investigate the conformation of N2O4. Calculations of the planar conformer shows that the π resonance energy between the two NO2 fragments is only 3.60 kJ mol−1, so that the planarity cannot result primarily from the presence of N-N π bonding in accordance with previous results. We also present a technique for studying the origin of the rotation barrier for N2O4. Our results indicate that the variations of the oneelectron orbital energies of the N2Pπ and O2Pπ atomic orbitals as well as their electron populations are responsible for the stability of the planar conformer compared with the skew conformer." @default.
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- W1972655935 date "1994-12-01" @default.
- W1972655935 modified "2023-09-27" @default.
- W1972655935 title "Valence bond studies of N2O4" @default.
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- W1972655935 doi "https://doi.org/10.1016/0166-1280(94)03778-j" @default.
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