High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches
Vuori, H. T., Rautiainen, J. M., Kolehmainen, E. T., & Tuononen, H. M. (2022). High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches. Journal of Physical Chemistry Part A, 126(10), 1729-1742. https://doi.org/10.1021/acs.jpca.1c09980
Julkaistu sarjassa
Journal of Physical Chemistry Part APäivämäärä
2022Oppiaine
Epäorgaaninen kemiaEpäorgaaninen ja analyyttinen kemiaNanoscience CenterOrgaaninen kemiaInorganic ChemistryInorganic and Analytical ChemistryNanoscience CenterOrganic ChemistryTekijänoikeudet
© 2022 The Authors. Published by American Chemical Society
A high-level composite quantum chemical method, W1X-1, is used herein to calculate the gas-phase standard enthalpy of formation, entropy, and heat capacity of 159 organosilicon compounds. The results set a new benchmark in the field that allows, for the first time, an in-depth assessment of existing experimental data on standard enthalpies of formation, enabling the identification of important trends and possible outliers. The calculated thermochemical data are used to determine Benson group additivity contributions for 60 Benson groups and group pairs involving silicon. These values allow fast and accurate estimation of thermochemical parameters of organosilicon compounds of varying complexity, and the data acquired are used to assess the reliability of experimental work of Voronkov et al. that has been repeatedly criticized by Becerra and Walsh. Recent results from other computational investigations in the field are also carefully discussed through the prism of reported advancements.
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Julkaisija
American Chemical Society (ACS)ISSN Hae Julkaisufoorumista
1089-5639Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/104528874
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Suomen AkatemiaRahoitusohjelmat(t)
Akatemiahanke, SALisätietoja rahoituksesta
Academy of Finland: grant number 324680Lisenssi
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