title: London Dispersion Decisively Contributes to the Thermodynamic Stability of Bulky NHC-Coordinated Main Group Compounds.
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.
authors.affiliation: Justus-Liebig University , Heinrich-Buff-Ring 17, 35392 Giessen, Germany.
authors.forename: J Philipp
authors.initials: JP
authors.lastname: Wagner
authors.affiliation: Justus-Liebig University , Heinrich-Buff-Ring 17, 35392 Giessen, Germany.
authors.forename: Peter R
authors.initials: PR
authors.lastname: Schreiner