Ab initio test of the usefulness of the Redlich-Teller product rule in computing kinetic isotope effects

Canadian Journal of Chemistry

Volumn 77, Issue 5-6, 1999, Pages 875-878

  Schaad, L J ^a   Bytautas, Laimutis ^a,c,d   Houk, K N ^b  

^a VANDERBILT UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c TEXAS A AND M UNIVERSITY AT GALVESTON   (United States)

^d VILNIUS UNIVERSITY   (Lithuania)

Author keywords

Bigeleisen equation; Formamide; Isotope effect; Redlich Teller product rule; Z 1,3 pentadiene

Indexed keywords

ISOTOPE;

ANALYTICAL ERROR; ARTICLE; CHEMICAL REACTION; ISOMERISM; KINETICS; MOLECULAR INTERACTION; PROTON TRANSPORT; REACTION ANALYSIS;

EID: 0033305799     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/cjc-77-5-6-875     Document Type: Article

References (11)

1. L.P. Olson, Y. Li, K.N. Houk, A.J. Kresge, and L.J. Schaad. J. Am. Chem. Soc. 117, 2992 (1995).
2. J. Bigeleisen. J. Chem. Phys. 17, 675 (1949).
3. O. Redlich. Z. Phys. Chem. B, 28, 371 (1935).
4. M. Saunders, K.E. Laidig, and M. Wolfsberg. J. Am. Chem. Soc. 111, 8989 (1989).
5. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.C. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart, and J.A. Pople. GAUSSIAN 92, Revision C.4. Gaussian, Inc., Pittsburgh, Pa. 1992.
6. K.B. Wiberg and K.E. Ladig. J. Am. Chem. Soc. 109, 5935 (1987).
7. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T Vetterling. Numerical recipes: the art of scientific computing. Cambridge University Press, Cambridge. 1986. pp. 195-203
8. W.R. Roth and J. König. Liebigs Ann. Chem. 699, 24 (1966).
9. S.D. Kahn, W.J. Hehre, N.G. Rondan, and K.N. Houk. J. Am. Chem. Soc. 107, 8291 (1985).
10. F. Jensen and K.N. Houk. J. Am. Chem. Soc. 109, 3139 (1987).
11. L. Chantranupong and T.A. Wildman. J. Am. Chem. Soc. 112, 4151 (1990).