Electronic structure of ruthenium complexes. Role of individual molecular orbitals in the transmission of the mutual influences of ligands in nitrosyl complexes

1987 ◽  
Vol 28 (3) ◽  
pp. 363-378
Author(s):  
L. N. Mazalov ◽  
�. A. Kravtsova ◽  
V. V. Murakhtanov
Keyword(s):  
Electronic Structure ◽  
Ruthenium Complexes ◽  
Molecular Orbitals ◽  
Nitrosyl Complexes

The Role of π–Donor/Acceptor trans Effect on The NO release in Ruthenium Nitrosyl Complexes: A Computational Insight

2021 ◽  
Author(s):  
Renato Pereira Orenha ◽  
Nelson Morgon ◽  
Graziele Cappato Guerra Silva ◽  
Giovanni Finoto Caramori ◽  
Renato Luis Tame Parreira
Keyword(s):  
Nitric Oxide ◽  
Ruthenium Complexes ◽  
Release Mechanism ◽  
Trans Effect ◽  
Nitrosyl Complexes ◽  
Ruthenium Nitrosyl ◽  
No Release ◽  
Donor Acceptor ◽  
Model Structures

The nitric oxide (NO) molecule is associated to diverse biochemical routes. Ruthenium complexes are commonly used as model structures to control the NO availability. Here, the NO release mechanism in...

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

σ-Silane Ruthenium Complexes: The Crucial Role of Secondary Interactions

2006 ◽  
Vol 2006 (11) ◽  
pp. 2115-2127 ◽  
Author(s):  
Sébastien Lachaize ◽  
Sylviane Sabo-Etienne
Keyword(s):  
Crucial Role ◽  
Ruthenium Complexes ◽  
Secondary Interactions

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

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