The molecular and electronic structure of an unusual cobalt NNO pincer ligand complex

2019 ◽  
Vol 48 (21) ◽  
pp. 7378-7387 ◽  
Author(s):  
Jitendrasingh Rajpurohit ◽  
Maheswaran Shanmugam
Keyword(s):  
Electronic Structure ◽  
Analytical Techniques ◽  
Binding Mode ◽  
Ligand Complex ◽  
Pincer Ligand ◽  
Cobalt Ions ◽  
First Time ◽  
Molecular And Electronic Structure

An NNO pincer ligand is reduced by three electrons which are stabilized by the mixed-valent cobalt ions, which is extremely rare and structurally characterized with unusual binding mode of pyridine, for the first time. The accurate electronic structure of the complex was determined by various analytical techniques such as XPS, SQUID, EPR etc.

scholarly journals Synthese, Molekül-und Elektronenstruktur eines Radikal-Kationkomplexes [Cr(CO)4(Carben)2]+ / Synthesis, Molecular and Electronic Structure of a Radical Cationic Complex [Cr(CO)4(Carbene)2]+

1983 ◽  
Vol 38 (11) ◽  
pp. 1313-1324 ◽  
Author(s):  
Klaus Ackermann ◽  
Peter Hofmann ◽  
Frank H. Köhler ◽  
Hans Kratzer ◽  
Herbert Krist ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital Calculations ◽  
Cationic Complex ◽  
Carbene Ligands ◽  
Carbene Complexes ◽  
One Step ◽  
Chromium Compounds ◽  
First Time ◽  
Molecular And Electronic Structure ◽  
Cation Complexes

Abstract A new one-step synthesis for bis-carbene complexes cis-M(CO)4L2 (M = Cr, Mo, W) containing cyclic carbene ligands L has been developed. These compounds can be oxidized by ferrocenium salts to paramagnetic cation complexes [M(CO)4L2]+ which, for M = Cr, are isolable in the form of their PF6 salts. The chromium compounds with L= 1,3-dimethyl-4-imidazolin-2-ylidene permit for the first time a structural and spectroscopic comparison of a diamagnetic carbene complex with the corresponding paramagnetic cation; the experimental facts are interpreted by molecular orbital calculations.

New Insights into the Nature of the Band Gap of CuGeO3 Nanoparticles: Synthesis, Electronic Structure, and Optical and Photocatalytic Properties

2019 ◽  
Author(s):  
Victor Y. Suzuki ◽  
Luís Henrique Cardozo Amorin ◽  
Natália H. de Paula ◽  
Anderson R. Albuquerque ◽  
Julio Ricardo Sambrano ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Material Design ◽  
Photocatalytic Properties ◽  
Critical Parameters ◽  
Synthetic Approach ◽  
Microwave Assisted ◽  
Theoretical Approaches ◽  
Nanoparticles Synthesis ◽  
First Time

<p>We report, for the first time, new insights into the nature of the band gap of <a>CuGeO<sub>3</sub> </a>(CGO) nanocrystals synthesized from a microwave-assisted hydrothermal method in the presence of citrate. To the best of our knowledge, this synthetic approach has the shortest reaction time and it works at the lowest temperatures reported in the literature for the preparation of these materials. The influence of the surfactant on the structural, electronic, optical, and photocatalytic properties of CGO nanocrystals is discussed by a combination of experimental and theoretical approaches, and that results elucidates the nature of the band gap of synthetized CGO nanocrystals. We believe that this particular strategy is one of the most critical parameters for the development of innovative applications and that result could shed some light on the emerging material design with entirely new properties.</p> <p><b> </b></p>

Redox Potential - (Electronic) Structure Relationships in 18- and 17-Electron Mononitrile (or Monocarbonyl) Diphosphine Complexes of Re and Fe

2001 ◽  
Vol 66 (1) ◽  
pp. 139-154 ◽  
Author(s):  
M. Fátima C. Guedes Da Silva ◽  
Luísa M. D. R. S. Martins ◽  
João J. R. Fraústo Da Silva ◽  
Armando J. L. Pombeiro
Keyword(s):  
Cyclic Voltammetry ◽  
Electronic Structure ◽  
Binding Sites ◽  
Closed Shell ◽  
Carbonyl Complexes ◽  
Metal Centre ◽  
Pt Electrode ◽  
Metal Site ◽  
Oxidation Potentials ◽  
First Time

The organonitrile or carbonyl complexes cis-[ReCl(RCN)(dppe)2] (1) (R = 4-Et2NC6H4 (1a), 4-MeOC6H4 (1b), 4-MeC6H4 (1c), C6H5 (1d), 4-FC6H4 (1e), 4-ClC6H4 (1f), 4-O2NC6H4 (1g), 4-ClC6H4CH2 (1h), t-Bu (1i); dppe = Ph2PCH2CH2PPh2), or cis-[ReCl(CO)(dppe)2] (2), as well as trans-[FeBr(RCN)(depe)2]BF4 (3) (R = 4-MeOC6H4 (3a), 4-MeC6H4 (3b), C6H5 (3c), 4-FC6H4 (3d), 4-O2NC6H4 (3e), Me (3f), Et (3g), 4-MeOC6H4CH2 (3h); depe = Et2PCH2CH2PEt2), novel trans-[FeBr(CO)(depe)2]BF4 (4) and trans-[FeBr2(depe)2] (5) undergo, as revealed by cyclic voltammetry at a Pt-electrode and in aprotic non-aqueous medium, two consecutive reversible or partly reversible one-electron oxidations assigned as ReI → ReII → ReIII or FeII → FeIII → FeIV. The corresponding values of the oxidation potentials IE1/2ox and IIE1/2ox (waves I and II, respectively) correlate with the Pickett's and Lever's electrochemical ligand and metal site parameters. This allows to estimate these parameters for the various nitrile ligands, depe and binding sites (for the first time for a FeIII/IV couple). The electrochemical ligand parameter show dependence on the "electron-richness" of the metal centre. The values of IE1/2ox for the ReI complexes provide some supporting for a curved overall relationship with the sum of Lever's electrochemical ligand parameter. The Pickett parametrization for closed-shell complexes is extended now also to 17-electron complexes, i.e. with the 15-electron ReII and FeIII centres in cis-{[ReCl(dppe)2]}+ and trans-{FeBr(depe)2}2+, respectively.

Synthesis of uranium complexes incorporating extended azo-imine ligands: Molecular and electronic structure

2021 ◽  
pp. 100049
Author(s):  
Poulami Pattanayak ◽  
Sankar Prasad Parua ◽  
Debprasad Patra ◽  
Ashoke Prasun Chattopadhyay ◽  
Surajit Chattopadhyay
Keyword(s):  
Electronic Structure ◽  
Uranium Complexes ◽  
Imine Ligands ◽  
Molecular And Electronic Structure

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

scholarly journals Molecular and Electronic Structure of Dinuclear Uranium Bis-μ-Oxo Complexes with Diamond Core Structural Motifs

2014 ◽  
Vol 136 (34) ◽  
pp. 11980-11993 ◽  
Author(s):  
Anna-Corina Schmidt ◽  
Frank W. Heinemann ◽  
Wayne W. Lukens ◽  
Karsten Meyer
Keyword(s):  
Electronic Structure ◽  
Structural Motifs ◽  
Oxo Complexes ◽  
Molecular And Electronic Structure

Sphere-like CoS with nanostructures as peroxidase mimics for colorimetric determination of H2O2 and mercury ions

RSC Advances ◽  
2016 ◽  
Vol 6 (71) ◽  
pp. 66963-66970 ◽  
Author(s):  
Haiguan Yang ◽  
Junqi Zha ◽  
Peng Zhang ◽  
Yuhao Xiong ◽  
Linjing Su ◽  
...  
Keyword(s):  
Solvothermal Method ◽  
Analytical Techniques ◽  
Colorimetric Determination ◽  
Mercury Ions ◽  
Peroxidase Mimics ◽  
First Time ◽  
Facile Solvothermal Method

CoS, which was prepared using a facile solvothermal method, and characterized using various analytical techniques, was demonstrated for the first time to exhibit intrinsic peroxidase-like activity.

Influence of nitrosyl coordination on the binding mode of quinaldate in selective ruthenium frameworks. Electronic structure and reactivity aspects

RSC Advances ◽  
2012 ◽  
Vol 2 (8) ◽  
pp. 3437 ◽  
Author(s):  
Abhishek Dutta Chowdhury ◽  
Prinaka De ◽  
Shaikh M. Mobin ◽  
Goutam Kumar Lahiri
Keyword(s):  
Electronic Structure ◽  
Binding Mode
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