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Wagner JP, Schreiner PR. London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds. J Chem Theory Comput. 2015;12(1):231-7doi: 10.1021/acs.jctc.5b01100.
Wagner, J. P., & Schreiner, P. R. (2016). London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds. Journal of chemical theory and computation, 12(1), 231-7. https://doi.org/10.1021/acs.jctc.5b01100
Wagner, J Philipp, and Schreiner, Peter R. "London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds." Journal of chemical theory and computation vol. 12,1 (2016): 231-7. doi: https://doi.org/10.1021/acs.jctc.5b01100
Wagner JP, Schreiner PR. London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds. J Chem Theory Comput. 2016 Jan 12;12(1):231-7. doi: 10.1021/acs.jctc.5b01100. Epub 2015 Dec 16. PMID: 26606127.
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J Chem Theory Comput. 2016 Jan 12;12(1):231-7. doi: 10.1021/acs.jctc.5b01100. Epub 2015 Dec 16.

London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds.

Journal of chemical theory and computation

J Philipp Wagner, Peter R Schreiner

Affiliations

  1. Justus-Liebig University , Heinrich-Buff-Ring 17, 35392 Giessen, Germany.

PMID: 26606127 DOI: 10.1021/acs.jctc.5b01100

Abstract

We evaluated the dispersion stabilization of a series of seemingly reactive main group compounds coordinated to bulky N-heterocyclic carbene ligands. We computed the thermochemistry of hypothetical isodesmic exchange reactions of these ligands with their unsubstituted parent systems employing the B3LYP/6-311G(d,p) level of theory with and without dispersion corrections. The energy difference between these two approaches gave dispersion corrections of 30 kcal mol(-1) and more. We therefore conclude that London dispersion contributes critically to the thermodynamic stabilities of these compounds. As such, these core-shell structures undergo reactions of the reactive core as long as the dispersion stabilization is conserved.

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