TY - JOUR
T1 - Ab-initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part IV. Decomposition of the α-hydroxynitrosamine
AU - Reynolds, C.A.
AU - Thomson, C.
PY - 1986/6
Y1 - 1986/6
N2 - Ab-initio calculations using a split-valence basis set are reported on the decomposition of the α-hydroxynitrosamine. The decomposition in acid, alkali, lipid and aqueous media is considered. It is concluded that the monoalkylnitrosamine is not a favoured decomposition product, and that the reaction proceeds most readily under alkaline conditions.
AB - Ab-initio calculations using a split-valence basis set are reported on the decomposition of the α-hydroxynitrosamine. The decomposition in acid, alkali, lipid and aqueous media is considered. It is concluded that the monoalkylnitrosamine is not a favoured decomposition product, and that the reaction proceeds most readily under alkaline conditions.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-0344311115&partnerID=MN8TOARS
U2 - 10.1016/0166-1280(86)87016-6
DO - 10.1016/0166-1280(86)87016-6
M3 - Article
SN - 0166-1280
VL - 138
SP - 131
EP - 139
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-2
ER -