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• W2022704831 endingPage "180" @default.
• W2022704831 startingPage "171" @default.
• W2022704831 abstract "Geometry optimizations of the ground states as well as of the transition states for internal rotation and inversion have been performed by the semiempirical MNDO method for dimethyl nitrosamine (1), perfluordimethyl nitrosamine (2), N-nitroso aziridine (3), and N-nitroso azetidine (4). It was found that the potential barrier to internal rotation about the N-N bond is always of lower energy than that to inversion on the nitroso nitrogen. While the ground states tend to adopt structures which enable mesomerism, the lowest transition state is characterized by a pyramidal sp3-hybridized amino nitrogen. In accordance with experimental results the low barriers to rotation of 2 (7.96 kcal mol−1), 3 (3.38 kcal mol−1) and 4 (9.97 kcal mol−1) in comparison with 1 (12.54 kcal mol−1) indicate that in donor-acceptor molecules the transfer of charge can be limited by electronic and stereochemical effects. In particular, the equivalence of the α-methylene hydrogens which was observed in the NMR-spectrum of 3 is due to unhindered rotation and ring inveirsion." @default.
• W2022704831 created "2016-06-24" @default.
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• W2022704831 date "1981-04-01" @default.
• W2022704831 modified "2023-09-26" @default.
• W2022704831 title "Rotation and inversion in nitrosamines" @default.
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• W2022704831 doi "https://doi.org/10.1016/0022-2860(81)85059-4" @default.
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