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

Abstract

AbstractA centrosymmetric binuclear [{Cu(PPh3)2}2(piperzdtc)] (1) [piperzdtc2– = piperazinebis(dithiocarbamate)] and another mononuclear [{Cu(PPh3)2}(BzMedtc)] (2) (BzMedtc– = N‐benzyl‐N‐methyldithiocarbamate) complex have been synthesized and characterized by elemental analyses, IR, 1H, 13C, and 31P 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 (σrt ≈ 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)