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Condensation Reactions in Silanol–water Clusters by Igor S Ignatyev; F Partal; J.J López González is a Physics and Astronomy article available to read on EtoBox.

What is Condensation Reactions in Silanol–water Clusters about?

Two types of complexes were found in the 2H 3 SiOH þ nH 2 O (n 1⁄4 1; 2) systems by B3LYP and MP2 methods. Global energy minima correspond to cyclic structures and less stable open isomers, in which one hydrogen bond is eliminated, are higher in energy by 3-7 kcal/mol. The decrease in the stability of open structures due to the rupture of one hydrogen bond is partly compensated by a weak silicon-oxygen intermolecular interaction. This interaction favors condensation and results in a substantially lower barrier height for the reaction path emerging from the open complex. The catalytic effect of water reveals in the substantial lowering of the barriers heights for both types of transition states in going from n 1⁄4 0 to n 1⁄4 2.

Who reads Condensation Reactions in Silanol–water Clusters?

Author

Igor S Ignatyev; F Partal; J.J López González

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2003

Language

EN

Field

Physics and Astronomy (Physical Sciences)