Calcium-stabilised transition metal bis(formyl) complexes: structure and bonding

Parr, Joseph; White, Andrew J. P.; Crimmin, Mark R.

doi:10.1039/d3cc03009a

Cited by 2 publications

(1 citation statement)

References 32 publications

(39 reference statements)

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“…For the EDA-NOCV (Energy Decomposition Analysis in combination with the Natural Orbitals of Chemical Valence methodology) calculations, the ADF part of the AMS 2023 software was used [ 38 ], employing the PBEPBE functional in combination with the triple-

STO basis set for all atoms with one set of polarization functions (denoted as TZP) and a small frozen core. The EDA-NOCV method, also known as ETS-NOCV (where ETS stands for extended transition state), is an attractive method for studying metal–ligand interactions in a wide variety of complexes [ 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 , 48 ]. For the Domain-averaged Fermi hole analyses, the WinFermi program was used [ 49 ].…”

Section: Computational Detailsmentioning

confidence: 99%

Comparative Analysis of Nickel–Phosphine Complexes with Cumulated Double Bond Ligands: Structural Insights and Electronic Interactions via ETS-NOCV and QTAIM Approaches

Kégl,

Kégl

2024

Molecules

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This study presents a comprehensive analysis of nickel–phosphine complexes, specifically Ni(PH3)2(OCCH2), Ni(PH3)2(H2CCO), Ni(PH3)2(H2CCCH2), Ni(PH3)2(NNCH2), and Ni(PH3)2(η1-H2CNN). Utilizing ETS-NOCV analysis, we explored orbital energy decomposition and the Hirshfeld charges of the ligands, providing insights into the electronic structures and donor–acceptor interactions within these complexes. The interactions in the ketene and allene complexes exhibit similar deformation densities and NOCV orbital shapes to those calculated for Ni(PH3)2(NNCH2), indicating consistent interaction characteristics across these complexes. The total interaction energy for all η2 complexes is observed to be over 60 kcal/mol, slightly exceeding that of the analogous carbon dioxide complex reported earlier. Furthermore, the study highlights the stronger back-donation as compared to donor interactions across all η2 complexes. This is further corroborated by Hirshfeld analysis, revealing the charge distribution dynamics within the ligand fragments. The research offers new perspectives on the electron distribution and interaction energies in nickel–phosphine complexes, contributing to a deeper understanding of their catalytic and reactive behaviors.

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Section: Computational Detailsmentioning

confidence: 99%

Comparative Analysis of Nickel–Phosphine Complexes with Cumulated Double Bond Ligands: Structural Insights and Electronic Interactions via ETS-NOCV and QTAIM Approaches

Kégl,

Kégl

2024

Molecules

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CO reduction by calcium and ytterbium hydride complexes with a bulky monodentate carbazolyl ligand

Hinz,

Winkler,

Sun

2024

Chem. Commun.

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Calcium-stabilised transition metal bis(formyl) complexes: structure and bonding

Abstract: Reaction of a molecular calcium hydride with a series of group 9 dicarbonyl complexes [M(η5-C5Me5)(CO)2] (M = Co, Rh, Ir) led to the formation of both mono(formyl) and bis(formyl) complexes....

Cited by 2 publications

References 32 publications

Comparative Analysis of Nickel–Phosphine Complexes with Cumulated Double Bond Ligands: Structural Insights and Electronic Interactions via ETS-NOCV and QTAIM Approaches

Comparative Analysis of Nickel–Phosphine Complexes with Cumulated Double Bond Ligands: Structural Insights and Electronic Interactions via ETS-NOCV and QTAIM Approaches

CO reduction by calcium and ytterbium hydride complexes with a bulky monodentate carbazolyl ligand

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