TY - JOUR
T1 - Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines
AU - Reynolds, C.
AU - Thomson, C.
PY - 1984/3
Y1 - 1984/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84987094670&partnerID=MN8TOARS
U2 - 10.1002/qua.560260718
DO - 10.1002/qua.560260718
M3 - Article
VL - 26
SP - 167
EP - 181
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - S11
ER -