Abstract
Recent work suggested that the role of diazomethane in carcinogenesis by nitrosamines should be reinvestigated. Ab initio self-consistent-field gradient calculations using a 4–21 G basis set have shown that on energetic grounds the involvement of diazomethane cannot be excluded. Diazomethane may be formed as a minor product in the presence of methanediazohydroxide and base. The transition structure for the direct formation of diazomethane from methanediazohydroxide is reported; the second-order Møller–Plesset (MP2) energy barrier suggests that this exothermic reaction may proceed slowly.
Original language | English |
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Pages (from-to) | 1927-1931 |
Number of pages | 5 |
Journal | Journal of the Chemical Society, Perkin Transactions 2 |
Volume | 12 |
DOIs | |
Publication status | Published - 1986 |
Externally published | Yes |