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000092552 1001_ $$aGrabowsky, S.
000092552 1101_ $$aDESY$$bExperiments with synchrotron radiation
000092552 245__ $$aHow to Make the Ionic Si-O Bond More Covalent and the Si-O-Si Linkage a Better Acceptor for Hydrogen Bonding.
000092552 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2009
000092552 300__ $$a4384-4393
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000092552 440_0 $$0PERI:(DE-600)1484438-2$$aInorg. Chem.$$v48$$x0020-1669
000092552 500__ $$3Converted on 2013-05-30 14:31$$a(c) American Chemical Society; Post referee fulltext in progress 2; Embargo 12 months from publication
000092552 500__ $$3Converted on 2013-06-21 19:21
000092552 520__ $$aVariation of a bond angle can tune the reactivity of a chemical compound. To exemplify this concept, the nature of the siloxane linkage (Si-O-Si), the most abundant chemical bond in the earth's crust, was examined using theoretical calculations on the molecular model compounds H(3)SiOSiH(3), (H(3)Si)(2)OHOH, and (H(3)Si)(2)OHOSiH(3) and high-resolution synchrotron X-ray diffraction experiments on 5-dimethylhydroxysilyl-1,3-dihydro-1,1,3,3-tetramethyl-2,1,3-benzoxadisilole (1), a molecular compound that gives rise to the formation of very rare intermolecular hydrogen bonds between the silanol groups and the siloxane linkages. For theoretical calculations and experiment, electronic descriptors were derived from a topological analysis of the electron density (ED) distribution and the electron localization function (ELF). The topological analysis of an experimentally obtained ELF is a newly developed methodology. These descriptors reveal that the Si-O bond character and the basicity of the siloxane linkage strongly depend on the Si-O-Si angle. While the ionic bond character is dominant for Si-O bonds, covalent bond contributions become more significant and the basicity increases when the Si-O-Si angle is reduced from linearity to values near the tetrahedral angle. Thus, the existence of the exceptional intermolecular hydrogen bond observed for 1 can be explained by its very small strained Si-O-Si angle that adopts nearly a tetrahedral angle.
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000092552 650_7 $$00$$2NLM Chemicals$$aIons
000092552 650_7 $$00$$2NLM Chemicals$$aOxides
000092552 650_7 $$00$$2NLM Chemicals$$aSilicon Compounds
000092552 650_7 $$00$$2NLM Chemicals$$aSiloxanes
000092552 650_7 $$01OQN9CBG7L$$2NLM Chemicals$$asilicon monoxide
000092552 650_2 $$2MeSH$$aHydrogen Bonding
000092552 650_2 $$2MeSH$$aIons
000092552 650_2 $$2MeSH$$aModels, Molecular
000092552 650_2 $$2MeSH$$aMolecular Structure
000092552 650_2 $$2MeSH$$aOxides: chemistry
000092552 650_2 $$2MeSH$$aSilicon Compounds: chemistry
000092552 650_2 $$2MeSH$$aSiloxanes: chemistry
000092552 650_2 $$2MeSH$$aX-Ray Diffraction
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000092552 7001_ $$aHesse, M. F.
000092552 7001_ $$aPaulmann, C.
000092552 7001_ $$aLuger, P.
000092552 7001_ $$aBeckmann, J.
000092552 773__ $$0PERI:(DE-600)1484438-2$$a10.1021/ic900074r$$gVol. 48, p. 4384-4393$$p4384-4393$$q48<4384-4393$$tInorganic chemistry$$v48$$x0020-1669$$y2009
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000092552 9141_ $$a(c) American Chemical Society. No copyright permission for full text.$$y2009
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