Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 1, Pages 231-237Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b01100
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Funding
- Deutsche Forschungsgemeinschaft [SPP 1807, Schr 597/27-1]
- Fonds der Chemischen Industrie
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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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