A1 Journal article (refereed)
Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties (2022)

Vuori, H. T., Rautiainen, J. M., Kolehmainen, E. T., & Tuononen, H. M. (2022). Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties. Dalton Transactions, 51(41), 15816-15829. https://doi.org/10.1039/D2DT02659G

JYU authors or editors

Publication details

All authors or editors: Vuori, Hannu T.; Rautiainen, J. Mikko; Kolehmainen, Erkki T.; Tuononen, Heikki M.

Journal or series: Dalton Transactions

ISSN: 1477-9226

eISSN: 1477-9234

Publication year: 2022

Publication date: 21/09/2022

Volume: 51

Issue number: 41

Pages range: 15816-15829

Publisher: Royal Society of Chemistry (RSC)

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1039/D2DT02659G

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/83665

Abstract

High-level computational data for standard gas phase enthalpies of formation, entropies, and heat capacities are reported for 116 compounds of boron. A comparison of the results with extant experimental and computational benchmark values reveals important trends and clear outliers. Recommendations are made to revise some of the key quantities, such as the enthalpies of formation of orthoboric acid, trimethylthioborate, and triphenylborane, the last of which is found to be considerably in error. The uncertainties associated with the experimental values are found to exceed those of high-level calculations by a clear margin, prompting the redetermination of Benson group additivity contributions for boron-based groups on purely computational grounds. The applicability of the established group contribution values is demonstrated by estimating thermochemical data for large organoboron compounds that cannot be treated with high-level quantum chemical methods and comparing the results with existing experimental and computational values.

Keywords: organic compounds; boron; thermochemistry; computational chemistry

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Related projects

Ministry reporting: Yes

VIRTA submission year: 2022

JUFO rating: 1