KINETIC ISOTOPE EFFECTS ON THE MENSHUTKIN REACTION - THEORY VERSUS EXPERIMENT

Authors
GAWLITA E SZYLHABELGODALA A PANETH P
Citation
E. Gawlita et al., KINETIC ISOTOPE EFFECTS ON THE MENSHUTKIN REACTION - THEORY VERSUS EXPERIMENT, Journal of physical organic chemistry, 9(1), 1996, pp. 41-49
Citations number
47
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of physical organic chemistry → ACNP
ISSN journal
08943230
Volume
9
Issue
1
Year of publication
1996
Pages
41 - 49
Database
ISI
SICI code
0894-3230(1996)9:1<41:KIEOTM>2.0.ZU;2-D
Abstract
Nitrogen, carbon and secondary deuterium kinetic isotope effects were calculated for the Menshutkin reaction between methyl iodide and para- substituted aromatic N,N-dimethylamines using quantum mechanical metho ds. Different semiempirical Hamiltonians and continuum solvent models were evaluated on the basis of comparison between the experimental and theoretical values of these isotope effects.