PREDICTION OF THE REACTIVE INTERMEDIATES IN ALKANE ACTIVATION BY TRIS(PYRAZOLYL BORATE)RHODIUM CARBONYL

Authors
ZARIC S HALL MB
Citation
S. Zaric et Mb. Hall, PREDICTION OF THE REACTIVE INTERMEDIATES IN ALKANE ACTIVATION BY TRIS(PYRAZOLYL BORATE)RHODIUM CARBONYL, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(11), 1998, pp. 1963-1964
Citations number
20
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
11
Year of publication
1998
Pages
1963 - 1964
Database
ISI
SICI code
1089-5639(1998)102:11<1963:POTRII>2.0.ZU;2-H
Abstract
Two intermediates are observed in the time-resolved IR spectra of the photoinitiated alkane (RH) activation reaction of TpRh(CO)(2) (Tp* = HB-(3,5-dimethylpyrazolyl). Density functional calculations suggest th at the first observed intermediate is (eta(3)-Tp)Rh(CO)...(RH) (RH we akly bound), which subsequently rearranges to (eta(2)-Tp)Rh(CO)(RH) ( RH strongly bound) before undergoing oxidative addition to the product (eta(3)-Tp)-Rh(CO)(R)(H).