X-ray structures, photophysical characterization, and computational analysis of geometrically constrained copper (I)-phenanthroline complexes

…, J Dennisson, J Gilmore, DG VanDerveer…

Index: Cody, John; Dennisson, Jeanette; Gilmore, Joshua; VanDerveer, Donald G.; Henary, Maged M.; Gabrielli, Alan; Sherrill, C. David; Zhang, Yiyun; Pan, Chia-Pin; Burda, Clemens; Fahrni, Christoph J. Inorganic Chemistry, 2003 , vol. 42, # 16 p. 4918 - 4929

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Citation Number: 23

Abstract

Three geometrically constrained Cu (I) mono-phenanthroline complexes were characterized by X-ray structural analysis, and their photophysical properties were investigated by steady- state and time-resolved absorption and emission spectroscopy. Time-dependent density functional theory calculations (B3LYP/6-31G**) identified an excited-state manifold with a number of close-lying, potentially emissive triplet states. The relationship between ...