Ab Initio energetics of SiO bond cleavage

Huehn C, Erlebach A, Mey D, Wondraczek L, Sierka M (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Journal of Computational Chemistry Wiley-Blackwell

Book Volume: 38

Pages Range: 2349-2353

Journal Issue: 27

DOI: 10.1002/jcc.24892

Abstract

A multilevel approach that combines high-level ab initio quantum chemical methods applied to a molecular model of a single, strain-free SiOSi bridge has been used to derive accurate energetics for SiO bond cleavage. The calculated SiO bond dissociation energy and the activation energy for water-assisted SiO 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 H2O-assisted SiO 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.

Authors with CRIS profile

Lothar Wondraczek

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE)

How to cite

APA:

Huehn, C., Erlebach, A., Mey, D., Wondraczek, L., & Sierka, M. (2017). Ab Initio energetics of SiO bond cleavage. Journal of Computational Chemistry, 38(27), 2349-2353. https://doi.org/10.1002/jcc.24892

MLA:

Huehn, Carolin, et al. "Ab Initio energetics of SiO bond cleavage." Journal of Computational Chemistry 38.27 (2017): 2349-2353.

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