scholarly journals Geometric and electronic structure and reactivity of a mononuclear ‘side-on’ nickel(iii)–peroxo complex

2009 ◽  
Vol 1 (7) ◽  
pp. 568-572 ◽  
Author(s):  
Jaeheung Cho ◽  
Ritimukta Sarangi ◽  
Jamespandi Annaraj ◽  
Sung Yeon Kim ◽  
Minoru Kubo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Peroxo Complex

scholarly journals Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin

IUCrJ ◽  
2021 ◽  
Vol 8 (2) ◽  
pp. 295-304
Author(s):  
Júlia Adamko Kožíšková ◽  
Martin Breza ◽  
Marián Valko ◽  
Peter Herich ◽  
Lukáš Bučinský ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Central Atom ◽  
Topological Analysis ◽  
Titanium Atom ◽  
Model Structure ◽  
Peroxo Complex ◽  
Charge Density Distribution ◽  
Apical Position

An extensive characterization of [Ti(C22H18N2O6)]·H2O was performed by topological analysis according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density. To the best of our knowledge, this study is the first example of an experimental electronic structure of a coordination compound in which a peroxo anion is bonded to a 3d central atom. The titanium coordination polyhedron could be described as a deformed tetrahedral pyramid if the midpoint of the peroxide O—O bond (side-on mode) is considered to be in the quasi-apical position. According to the multipole model (MM) results, the titanium atom has a positive QTAIM charge of 2.05 e− which does not correspond to the formal Ti (IV) oxidation state. On the other hand, the peroxo oxygen atoms O(1) and O(2) have MM QTAIM charges of −0.27 and −0.12, respectively. This asymmetric charge density distribution on the peroxo oxygens is in agreement with the distorted orientation of the O2 moiety with respect to the titanium atom. Despite the fact that the overall MM charge of the O2 moiety is more remote from the formal −2 charge than from neutral O2, the O—O distance remains close to that in the peroxo O2 2− anion. In the case of DFT results, the titanium atom charge is also found to be close to +2, the O2 x− moiety charge is around −1, the optimized O—O distance is shorter by only ca 0.04 Å than the experimental value of 1.5005 (16) Å, and the DFT d-populations on titanium are found to be lower than the experimental MM value. This study is the first experimental electronic structure of a transition metal peroxo complex.

scholarly journals Electronic structure and reactivity of nickel(i) pincer complexes: their aerobic transformation to peroxo species and site selective C–H oxygenation

2016 ◽  
Vol 7 (6) ◽  
pp. 3533-3542 ◽  
Author(s):  
Christoph A. Rettenmeier ◽  
Hubert Wadepohl ◽  
Lutz H. Gade
Keyword(s):  
Electronic Structure ◽  
Pincer Complexes ◽  
Peroxo Complex ◽  
Peroxo Complexes ◽  
Site Selective

The dinuclear nickel peroxo complexes undergo autoxidation giving a cyclic alkoxo or peroxo complex in the presence or absence of O2, respectively.

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

Electronic structure studies of conducting polymers by electron energy-loss spectroscopy

1996 ◽  
Vol 54 ◽  
pp. 160-161
Author(s):  
J. Fink
Keyword(s):  
Electronic Structure ◽  
Conducting Polymers ◽  
Conjugated Polymers ◽  
Electron Acceptors ◽  
Electron Donors ◽  
Light Emitting ◽  
One Dimensional ◽  
New Class ◽  
Electrical Conductivities ◽  
Electron Energy Loss

Conducting polymers comprises a new class of materials achieving electrical conductivities which rival those of the best metals. The parent compounds (conjugated polymers) are quasi-one-dimensional semiconductors. These polymers can be doped by electron acceptors or electron donors. The prototype of these materials is polyacetylene (PA). There are various other conjugated polymers such as polyparaphenylene, polyphenylenevinylene, polypoyrrole or polythiophene. The doped systems, i.e. the conducting polymers, have intersting potential technological applications such as replacement of conventional metals in electronic shielding and antistatic equipment, rechargable batteries, and flexible light emitting diodes.Although these systems have been investigated almost 20 years, the electronic structure of the doped metallic systems is not clear and even the reason for the gap in undoped semiconducting systems is under discussion.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

Electronic Structure

2020 ◽  
Author(s):  
Richard M. Martin
Keyword(s):  
Electronic Structure
Sign in / Sign up

Export Citation Format

Share Document