TY - JOUR
T1 - Ab Initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part 7. The nitrosation of amines by nitrosyl chloride
AU - Reynolds, C.A.
AU - Thomson, C.
PY - 1987
Y1 - 1987
N2 - Ab Initio molecular orbital calculations using split-valence 3-21G and 4-31G basis sets are reported on the formation of ONCl from HONO and HCl and on the formation of H2NNO from NH3 and ONCl. Both minima and transition structures were fully optimized. The energy barriers for both reactions are low, due in part to the flat nature of the potential-energy surfaces, showing that the reactions proceed readily. The calculations show that both reactions may proceed via a low-energy closed shell mechanism without the explicit involvement of water molecules in the transition structure. The calculations also identify the structural features involved in the saddle points for both reactions.
AB - Ab Initio molecular orbital calculations using split-valence 3-21G and 4-31G basis sets are reported on the formation of ONCl from HONO and HCl and on the formation of H2NNO from NH3 and ONCl. Both minima and transition structures were fully optimized. The energy barriers for both reactions are low, due in part to the flat nature of the potential-energy surfaces, showing that the reactions proceed readily. The calculations show that both reactions may proceed via a low-energy closed shell mechanism without the explicit involvement of water molecules in the transition structure. The calculations also identify the structural features involved in the saddle points for both reactions.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-37049075746&partnerID=MN8TOARS
U2 - 10.1039/p29870001337
DO - 10.1039/p29870001337
M3 - Article
VL - 1987
SP - 1337
EP - 1340
JO - Journal of the Chemical Society, Perkin Transactions 2
JF - Journal of the Chemical Society, Perkin Transactions 2
SN - 1364-5471
IS - 9
ER -