Copper-hydride nanoclusters with enhanced stability by N-heterocyclic carbenes

Abstract Copper-hydrides have been intensively studied for a long time due to their utilization in variety of technologically important chemical transformations. Nevertheless, poor stability the species severely hinders its isolation, storage and operation, which is worse nano-sized ones. We report here an unprecedented strategy access ultrastable copper-hydride nanoclusters (NCs), namely, using bidentate N-heterocyclic carbenes as stabilizing ligands addition thiolates. In this work, simple synthetic protocol was developed synthesize first large (NCs) stabilized by (NHCs). The NC, with formula Cu 31 (RS) 25 (NHC) 3 H 6 (NHC = 1,4-bis(1-benzyl-1H-benzimidazol-1-ium-3-yl) butane, RS 4-fluorothiophenol), fully characterized high resolution Fourier transform ion cyclotron resonance mass spectrum, nuclear magnetic resonance, ultra-violet visible spectroscopy, density functional theory (DFT) calculations single-crystal X-ray crystallography. Structurally, title cluster exhibits 4 tetrahedron-based vertex-sharing (TBVS) superstructure (fusion six tetrahedra). Moreover, ultrahigh thermal renders model system highlight power NHCs (even other carbenes) controlling geometrical, electronic surface structure polyhydrido copper clusters.