Abstract
Ab initio electronic structure calculations with RHF, MP2, and CCSD(T) wave functions have been used to investigate a reaction path for the hydrosilation reaction catalyzed by divalent titanium (modeled by TiH2). Optimized structures and energies are presented. All levels of theory predict a barrierless reaction path compared to a barrier of 78 kcal/mol for the uncatalyzed reaction. The use of correlated wave functions (MP2 or CCSD(T)) is required to obtain accurate structures and energies.
Original language | English (US) |
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Pages (from-to) | 1552-1555 |
Number of pages | 4 |
Journal | Journal of the American Chemical Society |
Volume | 120 |
Issue number | 7 |
DOIs | |
State | Published - Feb 25 1998 |
Externally published | Yes |
ASJC Scopus subject areas
- Catalysis
- General Chemistry
- Biochemistry
- Colloid and Surface Chemistry