Issue 41, 2022

Computational thermochemistry: extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties

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.

Graphical abstract: Computational thermochemistry: extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties

Supplementary files

Article information

Article type
Paper
Submitted
13 aug 2022
Accepted
21 sep 2022
First published
21 sep 2022
This article is Open Access
Creative Commons BY license

Dalton Trans., 2022,51, 15816-15829

Computational thermochemistry: extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties

H. T. Vuori, J. M. Rautiainen, E. T. Kolehmainen and H. M. Tuononen, Dalton Trans., 2022, 51, 15816 DOI: 10.1039/D2DT02659G

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