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Triphenylphosphine-(N,N-dimethyldithiocarbamato)-gold(I) Methanol Solvate

Département de chimie, Université de Montréal, Montréal QC H3C 3J7, Canada; [email protected]
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Molbank 2017, 2017(2), M937; https://doi.org/10.3390/M937
Received: 1 March 2017 / Revised: 20 March 2017 / Accepted: 23 March 2017 / Published: 30 March 2017
(This article belongs to the Section Structure Determination)
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. View Full-Text
Keywords: Au(I) dithiocarbamate and phosphine complex; Raman spectroscopy; single crystal X-ray diffraction; DFT calculations Au(I) dithiocarbamate and phosphine complex; Raman spectroscopy; single crystal X-ray diffraction; DFT calculations
MDPI and ACS Style

Bélanger-Desmarais, N.; Reber, C. Triphenylphosphine-(N,N-dimethyldithiocarbamato)-gold(I) Methanol Solvate. Molbank 2017, 2017, M937.

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