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
Published inJournal of Physical Chemistry Part A
DisciplineEpäorgaaninen kemiaEpäorgaaninen ja analyyttinen kemiaNanoscience CenterOrgaaninen kemiaInorganic ChemistryInorganic and Analytical ChemistryNanoscience CenterOrganic Chemistry
© 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. ...
PublisherAmerican Chemical Society (ACS)
Publication in research information system
MetadataShow full item record
Related funder(s)Academy of Finland
Funding program(s)Academy Project, AoF
Additional information about fundingAcademy of Finland: grant number 324680
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