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- W2036627757 abstract "Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4-21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine." @default.
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- W2036627757 date "1984-03-12" @default.
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- W2036627757 title "Ab initio calculations relevant to the mechanism of chemical carcinogenesis byN-nitrosamines. I. The nitrosation of amines" @default.
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- W2036627757 doi "https://doi.org/10.1002/qua.560260718" @default.
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