Synthesis, characterisation photophysical and DFT studies of 2,2'-diphenylenegold(III) diethyldithiocarbamate
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[ACCESS RESTRICTED TO THE UNIVERSITY OF MISSOURI AT AUTHOR'S REQUEST.] Cyclometalated gold(III) complexes have been demonstrated to show electroluminescence properties and have been employed as electrophosphorescent materials in organic light emitting diodes (OLEDs). The efficiency of OLED can be improved by incorporating heavy metal atom like gold. In this manuscript we report the synthesis, characterization and photophysical studies of 2,2'-diphenylenegold(III) diethyldithiocarbamate 1. We used Density Functional Theory (DFT) calculations to support our experimental results. Compound 1 was synthesized from the oxidative addition of tetraethyldithiocarbamate ligand to bis(triphenylphosphine) gold(I) biphenyl with subsequent elimination of PPh3. Crystal structure of 1 revealed that the five as well as four membered gold metallacyle in 1 was planar in nature. TD-DFT studies revealed that intra ligand charge transfer from biphenyl ligand (HOMO) to dithiocarbmate ligand (LUMO+1) is majorly responsible for 337 nm absorption. The TD-DFT studies on the lowest triplet state confirmed that LUMO+2-->HOMO transition is majorly responsible for the emission wavelength at 454 nm agreeing with the conclusion from molecular orbital geometries of ground and triplet state.
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