The control of the electronic structure of dinuclear copper complexes of redox-active tetrakisguanidine ligands by the environment

2016 ◽  
Vol 45 (40) ◽  
pp. 15828-15839 ◽  
Author(s):  
Sven Wiesner ◽  
Arne Wagner ◽  
Elisabeth Kaifer ◽  
Hans-Jörg Himmel
Keyword(s):  
Electronic Structure ◽  
General Formula ◽  
Electronic Structures ◽  
Copper Complexes ◽  
Dinuclear Copper ◽  
Aromatic Ligand ◽  
Redox Active

The electronic structures of dinuclear copper complexes of the general formula [GFA(CuX2)2], where X = Br or Cl and GFA denotes a redox-active bridging Guanidino-Functionalized Aromatic ligand, were analysed and compared.

Counter-ligand control of the electronic structure in dinuclear copper-tetrakisguanidine complexes

2015 ◽  
Vol 44 (44) ◽  
pp. 19111-19125 ◽  
Author(s):  
Alexandra Ziesak ◽  
Tobias Wesp ◽  
Olaf Hübner ◽  
Elisabeth Kaifer ◽  
Hubert Wadepohl ◽  
...  
Keyword(s):  
Decision Making ◽  
Electronic Structure ◽  
Copper Complex ◽  
Complex Type ◽  
Neutral Complex ◽  
Dinuclear Copper ◽  
Redox Active Ligand ◽  
Active Ligand ◽  
Redox Active

Decision-making counter-ligands: a bridging redox-active ligand in a dinuclear copper complex could be either neutral (complex type [CuII-GFA-CuII]) or dicationic (complex type [CuI-GFA-CuI]), depending on the nature of the counter-ligands X.

scholarly journals Electronic Structure of n-Cycloparaphenylenes Directly Observed by Photoemission Spectroscopy

2021 ◽  
Author(s):  
Kaname Kanai ◽  
Takuya Inoue ◽  
Takaya Furuichi ◽  
Kaito Shinoda ◽  
Takashi Iwahashi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Photoemission Spectroscopy ◽  
Cyclic Structure ◽  
Visible Absorption ◽  
X Ray ◽  
Inverse Photoemission

A series of n-cycloparaphenylenes ([n]CPP) were studied by ultraviolet photoemission, inverse photoemission, ultraviolet-visible absorption, and X-ray photoemission spectroscopy to detect their unique electronic structures. [n]CPP has a cyclic structure in...

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Electronic structure engineering of single atomic Ru by Ru nanoparticles to enable enhanced activity for alkaline water reduction

2019 ◽  
Vol 7 (33) ◽  
pp. 19531-19538 ◽  
Author(s):  
Qi Hu ◽  
Guomin Li ◽  
Xiaowan Huang ◽  
Ziyu Wang ◽  
Hengpan Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electronic Structures ◽  
Alkaline Water ◽  
Water Reduction ◽  
Ru Nanoparticles ◽  
Enhanced Activity ◽  
Structure Engineering

The electronic structures of single atomic Ru (SA-Ru) were suitably optimized by nearby Ru NPs for boosting the hydrogen evolution reaction (HER) over SA-Ru.

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

Electronic structure of nitrogen square planar copper complexes in Langmuir-Blodgett films

1992 ◽  
Vol 210-211 ◽  
pp. 519-520
Author(s):  
Stéphane Carniato ◽  
Henri Roulet ◽  
Georges Dufour ◽  
Serge Palacin ◽  
André Barraud ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Copper Complexes ◽  
Langmuir Blodgett ◽  
Square Planar ◽  
Langmuir Blodgett Films
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