Examples of S(N)2 reactions with small or non-existent energy barriers

Authors
Uggerud, E
Citation
E. Uggerud, Examples of S(N)2 reactions with small or non-existent energy barriers, J CHEM S P2, (7), 1999, pp. 1465-1467
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
ISSN journal
03009580 → ACNP
Issue
7
Year of publication
1999
Pages
1465 - 1467
Database
ISI
SICI code
0300-9580(199907):7<1465:EOSRWS>2.0.ZU;2-I
Abstract
The potential energy profiles of the following S(N)2 reactions were obtaine d using the G2 quantum chemical method: H3N + CH3OH2+-->+H3NCH3 + H2O, H2O + CH3FH+-->+H2OCH3 + FH and H3N + CH3FH+-->+H3NCH3 + FH. The activation ene rgy for the first is only Delta E degrees = 6.9 kJ mol(-1), while the other s have no energy barrier. These findings are discussed in the light of Marc us theory.