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Article on theoretical studies of reactions of silanes.
Physical Description
20 p.
Notes
Abstract: Computational investigations of abstraction reactions of the form X + SiR3H → XH + SiR3 are reviewed, where X = H, O, F and Cl and SiR3H represents SiH4, Si2H6 and (CH3)nSiH4-n (n = 1-3). Si-H bond dissociation enthalpies and energy barriers for the formation of transition states can be calculated to within 5 kJ mol(-1) using e.g. Gaussian 2 theory. Analysis of isodesmic reactions provides a route to reliable thermochemistry for systems too large for Gaussian 2 theory. Expressions for rate constants calculated ab initio using transition state theory are given; they are in generally good agreement with experimental measurements.
Publication Title:
Journal of Molecular Structure: THEOCHEM
Volume:
313
Issue:
19
Page Start:
19
Page End:
25
Peer Reviewed:
Yes
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