The Nature of Hydrogen Bonding Involving the Siloxane Group

Grabowsky, Simon; Beckmann, Jens; Luger, Peter (2012). The Nature of Hydrogen Bonding Involving the Siloxane Group. Australian journal of chemistry, 65(7), pp. 785-795. CSIRO Publishing 10.1071/CH11468

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Variation of the Si-O-Si angle in siloxane compounds is a way to tune their basicity from highly hydrophobic systems at linear geometry to hydrophilic systems at small angles. This has great potential in the design of new siloxane materials with properties distinct from those of known silicones. We investigate hydrogen bonds with the siloxane linkage as an acceptor in a large range of Si-O-Si angles for the two hydrogen-bonded complexes disiloxane center dot center dot center dot silanol [(H3Si)(2)O center dot center dot center dot HOSiH3] and disiloxane center dot center dot center dot water [(H3Si)(2)O center dot center dot center dot HOH] with free disiloxane [H3SiOSiH3] as reference in a quantum-mechanical ab-initio study. Geometry, electron density, and the electron localizability indicator provide several complementary indicators of hydrogen bonding which show how Si-O-Si angle variation affects the nature and strength of these unusual hydrogen bonds.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0004-9425

Publisher:

CSIRO Publishing

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

05 Feb 2020 16:54

Last Modified:

05 Feb 2020 16:54

Publisher DOI:

10.1071/CH11468

BORIS DOI:

10.7892/boris.138482

URI:

https://boris.unibe.ch/id/eprint/138482

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