Synthesis, Structure, Conductivity, and Calculated Nonlinear Optical Properties of Two Novel Bis(triphenylphosphane)copper(I) Dithiocarbamates

✍ Scribed by Abhinav Kumar; Heike Mayer-Figge; William S. Sheldrick; Nanhai Singh

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 430 KB
• Volume: 2009
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.200900013

✦ Synopsis

Abstract

A centrosymmetric binuclear [{Cu(PPh~3~)~2~}~2~(piperzdtc)] (1) [piperzdtc^2–^ = piperazinebis(dithiocarbamate)] and another mononuclear [{Cu(PPh~3~)~2~}(BzMedtc)] (2) (BzMedtc^–^ = N‐benzyl‐N‐methyldithiocarbamate) complex have been synthesized and characterized by elemental analyses, IR, ^1^H, ^13^C, and ^31^P NMR spectroscopy and by X‐ray crystallography. The nonlinear optical properties of 2 have been investigated by density functional theory and its electronic absorption bands have been assigned by time‐dependent density functional theory (TD‐DFT). Both complexes are weakly conducting (σ~rt~ ≈ 10^–8^ S cm^–1^) because of the absence of M···S/S···S intermolecular stacking and exhibit semiconductivity with band gaps of 0.94 and 1.24 eV, respectively.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)