Substituent effects on the photophysical properties of 2,9‐substituted phenanthroline copper(I) complexes: a theoretical investigation

The electronic and nuclear structures of a series of [Cu(2,9‐(X)2‐phen)2]+ copper(I) complexes (phen=1,10‐phenanthroline; X=H, F, Cl, Br, I, Me, CN) in their ground and excited states are investigated by means of density functional theory (DFT) and time‐dependent (TD‐DFT) methods. Subsequent Born‐Op...

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Veröffentlicht in:	Chemphyschem Jg. 22; H. 5; S. 509 - 515
Hauptverfasser:	Gourlaouen, Christophe, Hamano, Ai, Takano, Keiko, Daniel, Chantal
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Germany Wiley Subscription Services, Inc 03.03.2021 Wiley-VCH Verlag
Schlagworte:	Asymmetry Broken symmetry Charge transfer Chemical Sciences Coordination chemistry Coordination compounds Copper Copper compounds copper(I) phenanthroline Density functional theory Energy excited-state structure Flattening free-energy profile Ligands Molecular dynamics or physical chemistry Potential energy substituent effects Theoretical and free-energy profile copper(I) phenanthroline substituent effects excited-state structure density functional theory
ISSN:	1439-4235, 1439-7641, 1439-7641
Online-Zugang:	Volltext
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