Computational benchmark for calculation of silane and siloxane thermochemistry

Journal of Molecular Modeling
Marek Cypryk, Bartłomiej Gostyński

Abstract

Geometries of model chlorosilanes, R3SiCl, silanols, R3SiOH, and disiloxanes, (R3Si)2O, R = H, Me, as well as the thermochemistry of the reactions involving these species were modeled using 11 common density functionals in combination with five basis sets to examine the accuracy and applicability of various theoretical methods in organosilicon chemistry. As the model reactions, the proton affinities of silanols and siloxanes, hydrolysis of chlorosilanes and condensation of silanols to siloxanes were considered. As the reference values, experimental bonding parameters and reaction enthalpies were used wherever available. Where there are no experimental data, W1 and CBS-QB3 values were used instead. For the gas phase conditions, excellent agreement between theoretical CBS-QB3 and W1 and experimental thermochemical values was observed. All DFT methods also give acceptable values and the precision of various functionals used was comparable. No significant advantage of newer more advanced functionals over 'classical' B3LYP and PBEPBE ones was noted. The accuracy of the results was improved significantly when triple-zeta basis sets were used for energy calculations, instead of double-zeta ones. The accuracy of calculations for the re...Continue Reading

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Citations

Mar 11, 2017·The Journal of Physical Chemistry. a·Ionuţ-Tudor MoraruGabriela Nemeş
Aug 20, 2016·Journal of Molecular Modeling·Xueli Cheng, Yanyun Zhao
Sep 8, 2017·The Journal of Physical Chemistry. a·Carlos Martín-FernándezJosé Elguero
Apr 22, 2017·Inorganic Chemistry·Patrick J Quinlivan, Gerard Parkin

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