Open AccessThe Catalyzed Hydrosilation Reaction
Author(s) -
Brett Bode,
Paul N. Day,
Mark S. Gordon
Publication year - 1998
Publication title -
journal of the american chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.115
H-Index - 612
eISSN - 1520-5126
pISSN - 0002-7863
DOI - 10.1021/ja9730728
Subject(s) - chemistry , catalysis , ab initio , computational chemistry , path (computing) , wave function , activation barrier , ab initio quantum chemistry methods , divalent , titanium , reaction mechanism , molecule , atomic physics , organic chemistry , physics , computer science , programming language
The reactions of ethylene with silane, chlorosilane, fluorosilane, and dichlorosilane, and of propylene with silane are considered usingab initio electronic structure calculations. At both the MP2 and MP4 levels of theory with both DZP and TZP quality basis sets, the energy barriers for all reactions are found to be in excess of 50 kcal/mol.
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