Synthesis, structure, and excited state kinetics of heteroleptic Cu(i) complexes with a new sterically demanding phenanthroline ligand

Kohler, Lars; Hadt, Ryan G.; Hayes, Dugan; Chen, Lin X.; Mulfort, Karen L.

doi:10.1039/C7DT02476B

Title: Synthesis, structure, and excited state kinetics of heteroleptic Cu(i) complexes with a new sterically demanding phenanthroline ligand

Journal Article · Mon Sep 25 04:00:00 UTC 2017 · Dalton Transactions

DOI: https://doi.org/10.1039/C7DT02476B · OSTI ID:1402055

Kohler, Lars ^[1]; Hadt, Ryan G. ^[1]; Hayes, Dugan ^[1]; Chen, Lin X. ^[1]; Mulfort, Karen L. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

In this paper we describe the synthesis of a new phenanthroline ligand, 2,9-di(2,4,6-tri-isopropyl-phenyl)-1,10-phenanthroline (bL2) and its use as the blocking ligand in the preparation of two new heteroleptic Cu(I)diimine complexes. Analysis of the CuHETPHEN single crystal structures shows a distinct distortion from an ideal tetrahedral geometry around the Cu(I) center, forced by the secondary phenanthroline ligand rotating to accommodate the isopropyl groups of bL2. The increased steric bulk of bL2 as compared to the more commonly used 2,9-dimesityl-1,10-phenanthroline blocking ligand prohibits intramolecular ligand–ligand interaction, which is unique among CuHETPHEN complexes. The ground state optical and redox properties of CuHETPHEN complexes are responsive to the substitution on the blocking ligand even though the differences in structure are far removed from the Cu(I) center. Transient optical spectroscopy was used to understand the excited state kinetics in both coordinating and non-coordinating solvents following visible excitation. Substitution of the blocking phenanthroline ligand has a significant impact on the 3MLCT decay and can be used to increase the excited state lifetime by 50%. Electronic structure calculations established relationships between ground and excited state properties, and general entatic state concepts are discussed for copper photosensitizers. This work contributes to the growing library of CuHETPHEN complexes and broadens the fundamental understanding of their ground and excited state properties.

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Research Organization:: Argonne National Laboratory (ANL)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1402055

Journal Information:: Dalton Transactions, Journal Name: Dalton Transactions Journal Issue: 38 Vol. 46; ISSN 1477-9226; ISSN ICHBD9

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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CCDC 1515480: Experimental Crystal Structure Determination: DEBWAL : (2,9-bis(2,4,6-triisopropylphenyl)-1,10-phenanthroline)-(2,9-dimethyl-1,10-phenanthroline)-copper(i) hexafluorophosphate diethyl ether solvate Kohler, Lars; Hadt, Ryan; Hayes, Dugan https://doi.org/10.5517/ccdc.csd.cc1mvzgx The current record is supplemented by this dataset	dataset	August 2017
CCDC 1515481: Experimental Crystal Structure Determination: DEBVUE : (2,9-bis(2,4,6-triisopropylphenyl)-1,10-phenanthroline)-(1,10-phenanthroline)-copper(i) hexafluorophosphate dichloromethane solvate Kohler, Lars; Hadt, Ryan G.; Hayes, Dugan https://doi.org/10.5517/ccdc.csd.cc1mvzhy The current record is supplemented by this dataset	dataset	August 2017