Abstract
Hydrogen bonding of silanols as proton donors to water as a proton acceptor and intramolecular hydrogen bonding in oligosiloxanedi-ols were studied by ab initio molecular orbital methods. The calculated proton affinities and basicities of free and hydrogen-bonded silanols reveal that hydrogen bond, in which silanol group is a H-donor, strongly enhance the basicity of silanol oxygen. Thus, the silanol group in such complex is by 54–113 kJ/mol more basic than the free silanol group. Hydrogen-bonded complexes of this type are predicted to show enhanced reactivity in condensation reactions of silanols.
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