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231225s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24892
|2 doi
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|a pubmed24n0914.xml
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|a DE-627
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|e rakwb
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|a eng
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|a Hühn, Carolin
|e verfasserin
|4 aut
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|a Ab Initio energetics of SiO bond cleavage
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a A multilevel approach that combines high-level ab initio quantum chemical methods applied to a molecular model of a single, strain-free SiOSi bridge has been used to derive accurate energetics for SiO bond cleavage. The calculated SiO bond dissociation energy and the activation energy for water-assisted SiO bond cleavage of 624 and 163 kJ mol-1 , respectively, are in excellent agreement with values derived recently from experimental data. In addition, the activation energy for H2 O-assisted SiO bond cleavage is found virtually independent of the amount of water molecules in the vicinity of the reaction site. The estimated reaction energy for this process including zero-point vibrational contribution is in the range of -5 to 19 kJ mol-1 . © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a CCSD(T)
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|a ab initio method
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|a activation energy
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|a dissociation energy
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|a silica
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|a Erlebach, Andreas
|e verfasserin
|4 aut
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|a Mey, Dorothea
|e verfasserin
|4 aut
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|a Wondraczek, Lothar
|e verfasserin
|4 aut
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|a Sierka, Marek
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 27 vom: 15. Okt., Seite 2349-2353
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:27
|g day:15
|g month:10
|g pages:2349-2353
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|u http://dx.doi.org/10.1002/jcc.24892
|3 Volltext
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