ct5b01100_si_001.pdf (1.01 MB)
London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds
journal contribution
posted on 2016-01-12, 00:00 authored by J. Philipp Wagner, Peter R. SchreinerWe 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.