George E. Cutsail

Max Planck Institute for Chemical Energy Conversion

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Christoph Wölper

University of Duisburg-Essen

Stephan Schulz

University of Duisburg-Essen

Christoph Helling

University of Duisburg-Essen

Serena DeBeer

Max Planck Institute for Chemical Energy Conversion

Gebhard Haberhauer

University of Duisburg-Essen

Julia Haak

University of Duisburg-Essen

Hanns M. Weinert

University of Duisburg-Essen

Blaise L. Geoghegan

University of Duisburg-Essen

Sebastian Dechert

University of Göttingen

Stephan Schulz

Technical University of Munich

Cooperative Institutions

Robert Bosch (Germany)

Max Planck Institute for Chemical Energy Conversion

Northwestern University

University of Duisburg-Essen

Heinrich Heine University Düsseldorf

University of Göttingen

University of Minnesota

Max Planck Society

Argonne National Laboratory

University of California, Berkeley

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CCDC 1057247: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

John S. Anderson George E. Cutsail III -Jonathan Rittle Bridget A. Connor

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc14h4rj

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CCDC 1920934: Experimental Crystal Structure Determination

The Cambridge Structural Database (2023)

Justin T. Henthorn George E. Cutsail Serena DeBeer

10.5517/ccdc.csd.cc22gwm2

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Applications of electron paramagnetic resonance spectroscopy to heavy main-group radicals

Dalton Transactions (2020)

George E. Cutsail

The exploration of heavy main-group radicals is rapidly expanding, for which electron paramagnetic resonance (EPR) spectroscopic characterisation plays a key role. EPR spectroscopy has the capacity to deliver information of the radical's electronic, geometric and bonding structure. Herein, foundations of electron-nuclear hyperfine analysis are detailed before reviewing more recent applications of EPR spectroscopy to As, Sb, and Bi centred radicals. Additional diverse examples of the application of EPR spectroscopy to other heavy main group radicals are highlighted.

10.1039/d0dt02436h

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Citations (38)

Front Cover: XAS and EPR in Situ Observation of Ru(V) Oxo Intermediate in a Ru Water Oxidation Complex (ChemElectroChem 3/2022)

ChemElectroChem (2021)

Natalia Levin Carla Casadevall George E. Cutsail Julio Lloret‐Fillol Serena DeBeer

The Front Cover shows a periodic table focused on the Ru element and the complementary X-ray absorption spectroscopies and electron paramagnetic resonance obtained by in-situ spectroelectrochemistry to confirm the participation of the Ru(V) oxo in the catalytic water oxidation by this Ru molecular catalyst. More information can be found in the Communication by N. Levin et al.

Front cover

X-ray absorption spectroscopy

10.1002/celc.202101684

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CCDC 2129479: Experimental Crystal Structure Determination

The Cambridge Structural Database (2022)

Bin Li Blaise L. Geoghegan Hanns M. Weinert Christoph Wölper George E. Cutsail

10.5517/ccdc.csd.cc29gwwk

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CCDC 2117667: Experimental Crystal Structure Determination

The Cambridge Structural Database (2022)

Christoph Helling Julia Haak Christoph Wölper George E. Cutsail III -

10.5517/ccdc.csd.cc292lvv

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CCDC 2039223: Experimental Crystal Structure Determination

The Cambridge Structural Database (2020)

Yang Liu Stefan G. Resch Iris Klawitter George E. Cutsail Serhiy Demeshko

10.5517/ccdc.csd.cc26fzd1

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CCDC 2081947: Experimental Crystal Structure Determination

The Cambridge Structural Database (2021)

Yannick Schulte Blaise L. Geoghegan Christoph Helling Christoph Wölper Gebhard Haberhauer

10.5517/ccdc.csd.cc27wfl5

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Syntheses and Structures of 5‐Membered Heterocycles Featuring 1,2‐Diphospha‐1,3‐Butadiene and Its Radical Anion

Angewandte Chemie International Edition (2023)

Mahendra K. Sharma Hanns M. Weinert Bin Li Christoph Wölper Justin T. Henthorn

Abstract LGa(P 2 OC)cAAC 2 features a 1,2‐diphospha‐1,3‐butadiene unit with a delocalized π‐type HOMO and a π*‐type LUMO according to DFT calculations. [LGa(P 2 OC)cAAC][K(DB‐18‐c‐6)] 3 [K(DB‐18‐c‐6] containing the 1,2‐diphospha‐1,3‐butadiene radical anion 3 ⋅ − was isolated from the reaction of 2 with KC 8 and dibenzo‐18‐crown‐6. 3 reacted with [Fc][B(C 6 F 5 ) 4 ] (Fc=ferrocenium) to 2 and with TEMPO to [L −H Ga(P 2 OC)cAAC][K(DB‐18‐c‐6)] 4 [K(DB‐18‐c‐6] containing the 1,2‐diphospha‐1,3‐butadiene anion 4 − . The solid state structures of 2 , 3 K(DB‐18‐c‐6], and 4 [K(DB‐18‐c‐6] were determined by single crystal X‐ray diffraction (sc‐XRD).

1,3-Butadiene

10.1002/anie.202309466

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Citations (6)

Redox Activity of Noninnocent 2,2′-Bipyridine in Zinc Complexes: An Experimental and Theoretical Study

ACS Omega (2021)

Bin Li Blaise L. Geoghegan Christoph Wölper George E. Cutsail Stephan Schulz

We report on a systematical reactivity study of β-diketiminate zinc complexes with redox-active 2,2′-bipyridine (bpy). The reaction of LZnI (L = HC[C(Me)N(2,6-iPr2C6H3)]2) with NaB(C6F5)4 in the presence of bpy yielded [LZn(bpy)][B(C6F5)4] (1), with bpy serving as a neutral ligand, whereas reduction reactions of LZnI with 1 or 2 equiv of KC8 in the presence of bpy gave the radical complex LZn(bpy) (2) and [2.2.2-Cryptand-K][LZn(bpy)] (3), in which bpy either acts as a π-radical anion or a diamagnetic dianion, respectively. The paramagnetic nature of 2 was confirmed via solution magnetic susceptibility measurements, and UV–vis spectroscopy shows that 2 exhibits absorption bands typical for bpy radical species. The EPR spectra of 2 and its deuterated analog 2-d8 demonstrate that the spin density is localized to the bpy ligand. Density functional theoretical calculations and natural bond orbital analysis were employed to elucidate the electronic structure of complexes 1–3 and accurately reproduced the structural experimental data. It is shown that reduction of the bpy moiety results in a decrease in the β-diketiminate co-ligand bite angle and elongation of the Zn–N(β-diketiminate) bonds, which act cooperatively and in synergy with the bpy ligand by decreasing Zn–N(bpy) bond lengths to stabilize the energy of the LUMO.

Reactivity

HOMO/LUMO

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Bipyridine

10.1021/acsomega.1c02201

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Citations (10)