Molbank, Vol. 2017, Article M937: Triphenylphosphine-(N,N-dimethyldithiocarbamato)-gold(I) Methanol Solvate (Molbank)

Abstract: A gold(I) complex with a triphenylphosphine and a monodentate N,N-dimethyldithiocarbamate ligand was synthesized and characterized by Raman spectroscopy and single crystal X-ray diffraction. DFT calculations (Gaussian 09, PBE1PBE/Lanl2dz) were undertaken for a single complex in the gas phase. The DFT-optimized structure and calculated Raman spectrum are in good agreement with the crystal structure and the experimental spectrum. Assignments of the Raman peaks are based on these DFT calculations. Frontier molecular orbitals were calculated and their nature is discussed.