NDLI: Theoretical study of the hydrolysis of chlorosilane

Content Provider	Springer Nature Link
Author	Szabó, Gergő Szieberth, Dénes Nyulászi, László
Copyright Year	2014
Abstract	The dependence of the mechanism of the SiCl bond hydrolysis on the number of the reacting water molecules was investigated in a comprehensive computational study on the prototype molecule H$_{3}$SiCl. It has been established that the 1:1 reaction proceeds with retention of configuration at Si after a side on oxygen attack, via a 22–24 kcal/mol barrier in a nearly thermoneutral reaction. The barrier of the retention pathway drops to about 16 kcal/mol upon addition of one further water molecule, indicating a significant increase of the reaction rate with a small increase of the water concentration. With a further increase of the number of water molecules, the barrier of the retention process converges to ca. 15 kcal/mol. The barrier of the classical S$_{N}$2 type reaction with a proton relay with at least three bridging water molecules from the attacking water to the leaving chloride ion drops below this value, depending on the number of the reactant water molecules, furthermore the reaction becomes clearly exothermic as the leaving chloride ion is complexed by the solvation of the available water molecules. A molecular dynamics study with 58 water molecules in the unit cell resulted in a 2 kcal/mol (free energy) barrier via an inversion pathway.
Starting Page	231
Ending Page	238
Page Count	8
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	26
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2014-12-13
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Chlorosilane Hydrolysis Mechanism DFT study Molecular dynamics Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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