A gold superatom with 10 electrons in Au13(PPh3)8(p-SC6H4CO2H)3

Abstract

The title compound Au13(PPh3)8(p-MBA)3 (1) was synthesized by chemical reduction of the neutral complex Au(PPh3)(p-MBA)(p-MBA = p-SC6H4CO2H). Single-crystal X-ray diffraction analysis of 1 showed that the Au11 core is protected by seven PPh3 ligands and an Au2(p-MBA)3(PPh3)1 assembled ligand. Optical spectroscopy indicated that the electronic structure of the Au11 core of 1 is significantly different from that of the conventional Au11 superatom with an electron configuration of (1S)2(1P)6. Density-functional theory calculations demonstrated that the Au11 core can be viewed as a non-rare-gas-like superatom with an electron configuration of (1S)2(1P)6(1D)2.