Cargando…

Nature of the Ru−NO Coordination Bond: Kohn–Sham Molecular Orbital and Energy Decomposition Analysis

We have analyzed structure, stability, and Ru−NO bonding of the trans‐[RuCl(NO)(NH(3))(4)](2+) complex by using relativistic density functional theory. First, we focus on the bond dissociation energies associated with the three canonical dissociation modes leading to [RuCl(NH(3))(4)](+)+NO(+), [RuCl...

Descripción completa

Detalles Bibliográficos
Autores principales:	Orenha, Renato P., Rocha, Marcus V. J., Poater, Jordi, Galembeck, Sérgio E., Bickelhaupt, F. Matthias
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2017
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5474663/ https://www.ncbi.nlm.nih.gov/pubmed/28638774 http://dx.doi.org/10.1002/open.201700028

Ejemplares similares

The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory
por: van der Lubbe, Stephanie C. C., et al.
Publicado: (2020)

Bypassing the Kohn-Sham equations with machine learning
por: Brockherde, Felix, et al.
Publicado: (2017)

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
por: Wolters, Lando P, et al.
Publicado: (2012)

Electronic π‐to‐π* Excitations of Rhodamine Dyes Exhibit a Time‐Dependent Kohn–Sham Theory “Cyanine Problem”
por: Moore, Barry, et al.
Publicado: (2017)

Rational design of near‐infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theory
por: Narsaria, Ayush K., et al.
Publicado: (2018)

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential
por: Amati, M., et al.
Publicado: (2019)

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

Rapidly predicting Kohn–Sham total energy using data-centric AI
por: Kurban, Hasan, et al.
Publicado: (2022)

From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential
por: Kraisler, Eli, et al.
Publicado: (2021)

A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts
por: Poater, Albert, et al.
Publicado: (2015)

Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets
por: Buczek, Aneta, et al.
Publicado: (2011)

Self-Consistent Implementation of Kohn–Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
por: Śmiga, Szymon, et al.
Publicado: (2022)

Post-Kohn–Sham Random-Phase Approximation and Correction Terms in the Expectation-Value Coupled-Cluster Formulation
por: Cieśliński, Dominik, et al.
Publicado: (2023)

Path-dependency of energy decomposition analysis & the elusive nature of bonding
por: Poater, Jordi, et al.
Publicado: (2021)

Rational design of iron catalysts for C–X bond activation
por: Sun, Xiaobo, et al.
Publicado: (2022)

On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
por: Poater, Jordi, et al.
Publicado: (2023)

The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength
por: Blokker, Eva, et al.
Publicado: (2021)

Nature of Alkali‐ and Coinage‐Metal Bonds versus Hydrogen Bonds
por: Larrañaga, Olatz, et al.
Publicado: (2021)

Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit
por: Buczek, Aneta, et al.
Publicado: (2016)

Distortion‐Controlled Redshift of Organic Dye Molecules
por: Narsaria, Ayush K., et al.
Publicado: (2020)

Self-assembly of Ru(4) and Ru(8) assemblies by coordination using organometallic Ru(II)(2) precursors: Synthesis, characterization and properties
por: Shanmugaraju, Sankarasekaran, et al.
Publicado: (2012)

Insertion of CO(2) and CS(2) into Bi–N bonds enables catalyzed CH-activation and light-induced bismuthinidene transfer
por: Oberdorf, Kai, et al.
Publicado: (2023)

Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn–Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques
por: De Santis, Matteo, et al.
Publicado: (2022)

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism
por: Boughlala, Zakaria, et al.
Publicado: (2016)

The pnictogen bond: a quantitative molecular orbital picture
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

Understanding the differences between iron and palladium in cross-coupling reactions
por: Sun, Xiaobo, et al.
Publicado: (2019)

Berry & Kohn, Técnicas de quirófano /
por: Phillips, Nancymarie Fortunato
Publicado: (2005)

Berry & Kohn's, Técnicas de quirófano /
por: Atkinson, Lucy Jo
Publicado: (1998)

Simple activation by acid of latent Ru-NHC-based metathesis initiators bearing 8-quinolinolate co-ligands
por: Wappel, Julia, et al.
Publicado: (2016)

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
por: Freitag, Leon, et al.
Publicado: (2015)

Walter Kohn: personal stories and anecdotes told by friends and collaborators
por: Scheffler, Matthias, et al.
Publicado: (2003)

Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement
por: Vermeeren, Pascal, et al.
Publicado: (2021)

Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
por: Altun, Ahmet, et al.
Publicado: (2018)

Bond-length distributions in ionically bonded materials with decomposition by coordination environment
por: Sawada, Motonari, et al.
Publicado: (2022)

Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
por: Freitag, Leon, et al.
Publicado: (2015)

N‐Heterocyclic Silylenes as Ligands in Transition Metal Carbonyl Chemistry: Nature of Their Bonding and Supposed Innocence
por: Krahfuß, Mirjam J., et al.
Publicado: (2020)

Coordination-driven self-assembly of discrete Ru(6)–Pt(6) prismatic cages
por: Adeyemo, Aderonke Ajibola, et al.
Publicado: (2018)

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N‐Heterocyclic Carbene Complexes
por: Izquierdo, Maria A., et al.
Publicado: (2020)

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
por: Yu, Haoyu S., et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_oorvhc5q9oqqoog3vne2r2n2a0