Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal–ligand interactions
Abstract
Given that noninnocent and metalloradical-type electronic structures are ubiquitous among dipyrrin-bisphenolate (DPP) complexes, we synthesized the gold(III) derivatives as potentially innocent paradigms against which the properties of other metallo-DPP derivatives can be evaluated. Electronic absorption spectra, electrochemical studies, a single-crystal X-ray structure, and DFT calculations all suggest that the ground states of the new complexes indeed correspond to an innocent AuIII–DPP3-, paralleling a similar description noted for Au corroles. Interestingly, while DFT calculations indicate purely ligand-centered oxidations, reduction of AuDPP is predicted to occur across both the metal and the ligand.
- Authors:
-
[3];
[4];
[2];
[1]
- Department of Chemistry, UiT – The Arctic University of Norway, Tromsø N-9037, Norway
- Institut de Chimie Moléculaire de l’Université de Bourgogne (ICMUB), UMR CNRS 6302, Université Bourgogne-Franche Comté, 21078 Dijon Cedex, France
- Department of Chemistry, UiT – The Arctic University of Norway, Tromsø N-9037, Norway, Department of Chemistry
- Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, USA
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1580767
- Alternate Identifier(s):
- OSTI ID: 1760178
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- RSC Advances
- Additional Journal Information:
- Journal Name: RSC Advances Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 2046-2069
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Thomas, Kolle E., Desbois, Nicolas, Conradie, Jeanet, Teat, Simon J., Gros, Claude P., and Ghosh, Abhik. Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal–ligand interactions. United Kingdom: N. p., 2020.
Web. doi:10.1039/C9RA09228E.
Thomas, Kolle E., Desbois, Nicolas, Conradie, Jeanet, Teat, Simon J., Gros, Claude P., & Ghosh, Abhik. Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal–ligand interactions. United Kingdom. https://doi.org/10.1039/C9RA09228E
Thomas, Kolle E., Desbois, Nicolas, Conradie, Jeanet, Teat, Simon J., Gros, Claude P., and Ghosh, Abhik. Thu .
"Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal–ligand interactions". United Kingdom. https://doi.org/10.1039/C9RA09228E.
@article{osti_1580767,
title = {Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal–ligand interactions},
author = {Thomas, Kolle E. and Desbois, Nicolas and Conradie, Jeanet and Teat, Simon J. and Gros, Claude P. and Ghosh, Abhik},
abstractNote = {Given that noninnocent and metalloradical-type electronic structures are ubiquitous among dipyrrin-bisphenolate (DPP) complexes, we synthesized the gold(III) derivatives as potentially innocent paradigms against which the properties of other metallo-DPP derivatives can be evaluated. Electronic absorption spectra, electrochemical studies, a single-crystal X-ray structure, and DFT calculations all suggest that the ground states of the new complexes indeed correspond to an innocent AuIII–DPP3-, paralleling a similar description noted for Au corroles. Interestingly, while DFT calculations indicate purely ligand-centered oxidations, reduction of AuDPP is predicted to occur across both the metal and the ligand.},
doi = {10.1039/C9RA09228E},
journal = {RSC Advances},
number = 1,
volume = 10,
place = {United Kingdom},
year = {2020},
month = {1}
}
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