Journalartikel

Jahr der Veröffentlichung: 2016

Seiten: 231-237

Zeitschrift: Journal of Chemical Theory and Computation

Bandnummer: 12

Heftnummer: 1

ISSN: 1549-9618

DOI Link: https://doi.org/10.1021/acs.jctc.5b01100

Verlag: American Chemical Society

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.

Harvard-Zitierstil: Wagner, J. and Schreiner, P. (2016) London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds, Journal of Chemical Theory and Computation, 12(1), pp. 231-237. https://doi.org/10.1021/acs.jctc.5b01100

APA-Zitierstil: Wagner, J., & Schreiner, P. (2016). London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds. Journal of Chemical Theory and Computation. 12(1), 231-237. https://doi.org/10.1021/acs.jctc.5b01100