Tracking the role of<i>trans</i>-ligands in ruthenium–NO bond lability: computational insight

The symmetry‐decomposed Voronoi deformation density (VDD) charge analysis is an insightful and robust computational tool to aid the understanding of chemical bonding throughout all fields of chemistry. This method quantifies the atomic charge flow associated with chemical‐bond formation and enables decomposition of this charge flow into contributions of (1) orbital interaction types, that is, Pauli repulsive or bonding orbital interactions; (2) per irreducible representation (irrep) of any point‐group symmetry of interacting closed‐shell molecular fragments; and now also (3) interacting open‐shell (i.e., radical) molecular fragments. The symmetry‐decomposed VDD charge analysis augments the symmetry‐decomposed energy decomposition analysis (EDA) so that the charge flow associated with Pauli repulsion and orbital interactions can be quantified both per atom and per irrep, for example, for σ, π, and δ electrons. This provides detailed insights into fundamental aspects of chemical bonding that are not accessible from EDA.

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Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis

Nieuwland

Vermeeren

Bickelhaupt

et al. 2023

J Comput Chem

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Dark cytotoxicity beyond photo-induced one of silica nanoparticles incorporated with RuII nitrosyl complexes and luminescent {Mo6I8} cluster units

Bochkova,

Fedorenko,

Mikhailov

et al. 2024

Journal of Photochemistry and Photobiology A: Chemistry

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Can the relative positions (cis–trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?

et al. 2021

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Tracking the role oftrans-ligands in ruthenium–NO bond lability: computational insight

Abstract: Ruthenium–NO tetraamine structures control the nitric oxide bioavailability. The ligand trans to NO modulates the Ru–NO bond stability.

Cited by 4 publications

References 69 publications

Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis

Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis

Dark cytotoxicity beyond photo-induced one of silica nanoparticles incorporated with RuII nitrosyl complexes and luminescent {Mo6I8} cluster units

Can the relative positions (cis–trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?

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