Electronic structure of platinum(II)-phosphine-tin(II)trihalide complexes

Papp, Tamara; Kollár, László; Kégl, Tamás

doi:10.1016/j.molstruc.2022.132743

Cited by 3 publications

(2 citation statements)

References 58 publications

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“…Various studies have employed QTAIM and other bond analysis tools to assess the bonding situations in Pt compounds (for more details, see Refs. [40, 41]). Papp and colleagues [ 40 ] conducted a comparative analysis of the nature of Pt−

{\rm SnCl}_3

and Pt−CN bonds, utilizing QTAIM, charge decomposition analysis (CDA) [ 42 ] and EDA‐natural orbitals for chemical valence (NOCV) [ 43 ] calculations.…”

Section: Resultsmentioning

confidence: 99%

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Santos‐Jr,

Da Silva,

Dias

et al. 2024

Advcd Theory and Sims

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This study utilizes Density Functional Theory (DFT) alongside the Chemical Bond Overlap (OP) Model and Quantum Theory of Atoms in Molecules (QTAIM) to reinterpret the well‐established trans effect in square‐planar Pt(II) complexes. Investigating ligand exchange mechanisms in trans‐[()T] (T = , , , , CO, ) via transition state localization and intrinsic reaction coordinate calculations, overlap descriptors (OP/TOP) such as density, repulsion, and polarizability are computed for Pt−T and Pt−L bonds for reactants and transition states. Through OP/TOP and QTAIM, key descriptors correlating are identified with the trans‐directing effectiveness of ligands, revealing higher electron density donation and more electron‐rich bonds in stronger trans‐directing ligands. This combined methodology offers insights into ligand trans‐directing character, enhancing understanding of their reactivity and bonding behavior.

show abstract

{\rm SnCl}_3

and Pt−CN bonds, utilizing QTAIM, charge decomposition analysis (CDA) [ 42 ] and EDA‐natural orbitals for chemical valence (NOCV) [ 43 ] calculations.…”

Section: Resultsmentioning

confidence: 99%

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Santos‐Jr,

Da Silva,

Dias

et al. 2024

Advcd Theory and Sims

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“…− )]-catalyzed hydroformylation (P 2 = a bisphosphine or two monophosphines), where the direct interaction between the two metals plays an important role in determining the catalytic properties [2][3][4].…”

Section: Introductionmentioning

confidence: 99%

Heterobimetallic Complexes of Bi- or Polydentate N-Heterocyclic Carbene Ligands and Their Catalytic Properties

Czégéni,

Joó,

Kathó

et al. 2023

Catalysts

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This review summarizes developments in the synthesis and catalytic applications of those heterobimetallic carbene complexes in which at least two different metals are bound to the same ligand by at least one M-C(carbene) bond each. Several new synthetic methods for such complexes yielding well-defined and thoroughly characterized compounds are presented. The new complexes were found to be catalytically active in several (most often tandem) reactions. In certain cases, the incorporation of two different metals into the same imidazole- or triazol-based NHC-carbene complex resulted in the substantially higher catalytic activity of the heterobimetallic complex compared either to its homobimetallic analogs or to mixtures of comparable mononuclear complex fragments containing the two metals independently. This is a clear demonstration of advantageous metal–metal cooperation within the catalyst. Opposite examples are also discussed, where the heterobimetallic carbene complex proved inferior in relation to its homobimetallic analogs or to mixtures of homonuclear fragments.

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Theoretical exploring the complexation and enantioseparation of novel chiral-at-uranium complexes with R/S-O,O-dimethyl-S-[1,2-bis(ethoxycarbonyl)ethyl]thiophosphates

Wang,

Guo,

et al. 2024

J Radioanal Nucl Chem

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Electronic structure of platinum(II)-phosphine-tin(II)trihalide complexes

Cited by 3 publications

References 58 publications

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Heterobimetallic Complexes of Bi- or Polydentate N-Heterocyclic Carbene Ligands and Their Catalytic Properties

Theoretical exploring the complexation and enantioseparation of novel chiral-at-uranium complexes with R/S-O,O-dimethyl-S-[1,2-bis(ethoxycarbonyl)ethyl]thiophosphates

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