Journal article

Publication year: 2016

Pages: 231-237

Journal: Journal of Chemical Theory and Computation

Volume number: 12

Issue number: 1

ISSN: 1549-9618

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

Publisher: 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 Citation style: 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 Citation style: 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