caa a22 4500 605511640 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2857-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2857-0 Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation [Elektronische Daten] [Shengxian Xu, Jinglan Wang, Feng Zhao, Hongying Xia, Yibo Wang] Two copper(I) complexes [Cu(Pyz-Phen)2]PF6 (1) and [Cu(POP)(Pyz-Phen)]PF6 (2) (Pyz-Phen = pyrazino[2,3-f] [1, 10]phenanthroline, POP = bis[2-diphenylphosphino]-phenyl]ether) have been synthesized and characterized. The photophysical properties of these complexes in solution have been studied. The electronic absorption spectrum of complexes 1 exhibit the lowest-lying MLCT absorption band at 459nm and high-energy ligand-based transitions at 275nm, while that of complex 2 exhibits the MLCT/LLCT band at 400nm and ligand π-π* band at 262nm. In addition, both 1 and 2 show similar phosphorescence 3MLCT/3LLCT emissions with maximum emission wavelengths of 569 and 572nm, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to rationalize the photophysical properties of the complexes studied. The theoretical data confirm the assignment of the experimental absorption spectra and the nature of the emitting states. Graphical Abstract Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands Springer-Verlag Berlin Heidelberg, 2015 Copper(I) complex nationallicence Density functional theory nationallicence Emission nationallicence Photophysical nationallicence Pyrazino[2,3-f] [1, 10] phenanthroline nationallicence Xu Shengxian School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Wang Jinglan School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Zhao Feng School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Xia Hongying School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut Wang Yibo Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, 550025, Guiyang, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-10 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2857-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2857-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xu Shengxian School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Wang Jinglan School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Feng School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Xia Hongying School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, 330013, Jiangxi, People's Republic of China aut NATIONALLICENCE 700 1- Wang Yibo Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, 550025, Guiyang, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-10 1610-2940 21:12<1 2015 21 894