Dataset of polyoxometalate-assisted N-heterocyclic carbene gold(I) complexes

The present paper is the Supplemental materials for our original paper entitled “highly active, homogeneous catalysis by polyoxometalate-assisted N-heterocyclic carbene gold(I) complexes for hydration of diphenylacetylene. The present article refers to the preparations of several monomeric, N-heterocyclic (NHC) carbene/carboxylate (RS-pyrrld)/gold(I) complexes, [Au(RS-pyrrld)(NHC)] (NHC = IMes (6), BIPr (7), IF(3) (8), I(t)Bu (9)), which were used for homogenous catalysis of the hydration reaction of diphenylacetylene to afford deoxybenzoin. The article also includes the preparations of the precursor complexes, [AuCl(NHC)] (NHC = IPr, IMes, BIPr, IF(3), I(t)Bu), and novel X-ray crystallography of the separately prepared [Au(IPr)(H(2)O)](3)[α-PW(12)O(40)]·7Et(2)O (2), summary of crystal data of (2), and selected bond distances (Å) and angles (deg) of (2). Also presented are Cartesian coordinates of the optimized structures in the quantum-mechanical calculations.