Structure-spectroscopic property relationships in a series of platinum acetylides

In order to understand electronic and conformational effects on structure-spectroscopic property relationships in platinum acetylides, we synthesized a model series of chromophores trans-Pt(PBu 3 ) 2 (CCPhenyl-X) 2 , where X = NH 2 , OCH 3 , diphenylamino, t-Bu, methyl, H, F, benzothiazole, trifluoromethyl, CN and nitro. We collected linear spectra, including ground state absorption, phosphorescence and phosphorescence excitation spectra. We also performed DFT and TDDFT calculations on the ground and excited state properties of these compounds. The calculations and experimental data show the excited state properties are a function of the electronic properties of the substituents and the molecular conformation.