ArticlePhysical chemistry chemical physics : PCCP2015
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.
Article in Physical chemistry chemical physics : PCCP, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 15 papers.
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15 citing papers in PubMed.
- Quantum Information Theory on Sparse Wave Functions and Applications for Quantum Chemistry.The journal of physical chemistry. A · 2025Article
- Mutual Correlation.Journal of chemical theory and computation · 2025Article
- Vibrational Entanglement through the Lens of Quantum Information Measures.The journal of physical chemistry letters · 2024Article
- Simulations of the Aqueous "Brown-Ring" Complex Reveal Fluctuations in Electronic Character.Inorganic chemistry · 2023Article
- Origin of the different reactivity of the high-valent coinage-metal complexes [RCuChemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives.JACS Au · 2021Article
- A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex.Chemphyschem : a European journal of chemical physics and physical chemistry · 2021Article
- Review
- Electronic structure and mechanism for the uptake of nitric oxide by the Ru(iii) antitumor complex NAMI-A.RSC advances · 2021Article
- Molecular Photochemistry: Recent Developments in Theory.Angewandte Chemie (International ed. in English) · 2020Review
- CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex.Molecules (Basel, Switzerland) · 2020Article
- Structural and Optical Properties of Metal-Nitrosyl Complexes.Molecules (Basel, Switzerland) · 2019Article
- The correlation theory of the chemical bond.Scientific reports · 2017Article
- Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.Journal of chemical theory and computation · 2017Article
- Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?Journal of molecular modeling · 2016Article
Corrections and comments
- Erratum issued
Authors and funding
9 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, and, in particular, the Ru-NO bond of a Ru nitrosyl complex. Based on the configurations and orbital occupation numbers obtained for the CASSCF wavefunction and on the orbital entropy measurements evaluated for the DMRG wavefunction, we unravel electron correlation effects in the Ru coordination sphere of the complex. It is shown that Ru-NO π bonds show static and dynamic correlation, while other Ru-ligand bonds feature predominantly dynamic correlation. The presence of static correlation requires the use of multiconfigurational methods to describe the Ru-NO bond. Subsequently, the CASSCF wavefunction is analysed in terms of configuration state functions based on localised orbitals. The analysis of the wavefunctions in the electronic singlet ground state and the first triplet state provides a picture of the Ru-NO moiety beyond the standard representation based on formal oxidation states. A distinct description of the Ru and NO fragments is advocated. The electron configuration of Ru is an equally weighted superposition of Ru(II) and Ru(III) configurations, with the Ru(III) configuration originating from charge donation mostly from Cl ligands. However, and contrary to what is typically assumed, the electronic configuration of the NO ligand is best described as electroneutral.
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