Theoretical investigation on electronic structures and stability of the dinuclear palladium and platinum complexes

Xia, Yafeng; Miao, Zhihui; Wang, Fang; Yao, Hongtao; Cui, Meifang; Ma, Yan; Qi, Zhengjian; Sun, Yueming

doi:10.1016/j.jorganchem.2014.12.024

Cited by 3 publications

(5 citation statements)

References 38 publications

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“…Xia et al 28 performed a theoretical investigation on electronic structures and stability of palladium and platinum complexes, and obtained structural parameters comparable with the experimental values. The natural bond order (NBO) analysis results showed that the metal-ligand bonding was predominantly ionic in nature and the electrostatic interaction was dominant, with strong donor-acceptor interactions.…”

Section: +mentioning

confidence: 72%

“…Several studies report this methodology to determine the strength of binding of metal cations and ligands. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][38][39][40][41][42][43][44][45][46][47] …”

Section: Resultsmentioning

confidence: 99%

“…21 The interaction between divalent metal cations and organic ligands was analyzed in a large number of studies. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] The interaction of alkaline earth metal cations with Oand N-coordinating ligands was quantified by binding energies, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and energy gap values as well as metal-ligand bond length, and ligand-to-metal electronic donation. It was seen that the O-coordinating ligands have the largest affinity for those cations.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Melengate¹,

Stoyanov²,

Quattrociocchi³

et al. 2017

J. Braz. Chem. Soc.

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The B3LYP/6-311++G (d,p) 2+ (M = Mg or Ca) aquacations. Two series of ligands are studied: one with a phenyl ring directly bonded to the S interacting atoms and the other with a substituted ethylene (>C=C<) bonded to the two sulfide groups. These ligands present substituents with distinct induction and resonance electronic donor/acceptor effects. Fundamental characteristics, such as geometry, charges and energy of the complexed aquacations and isolated ligands, are analyzed and rationalized to correlate with the substituents effects and the metal-ligand affinity. The thermodynamic results, energy decomposition analysis (EDA) and natural bond order (NBO) show the chelate effect has an important contribution to complex stabilization and leading to an enhanced knowledge of the metal-dithiolene interaction and coordination affinity between the alkaline earth metals and sulfured ligands.

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Section: +mentioning

confidence: 72%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Melengate¹,

Stoyanov²,

Quattrociocchi³

et al. 2017

J. Braz. Chem. Soc.

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“…Dafo has been used as a ligand for metals across the periodic table: Mn, 43 Co, 44,45 Ni, [46][47][48] Cu, 44,[48][49][50][51][52][53][54][55][56][57][58][59][60][61][62] Zn, 7 Mo, 63 Ru, 9,[64][65][66][67][68][69][70][71][72][73] Pd, 17,44,[74][75][76][77][78][79][80][81][82][83][84][85][86][87] Ag, [88]…”

Section: Ii6 Coordination Chemistry Of the Dafo Ligandmentioning

confidence: 99%

Coordination chemistry and applications of versatile 4,5-diazafluorene derivatives

Annibale

Song

2016

Dalton Trans.

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This perspective review will examine the coordination chemistry and applications of metal complexes of 4,5-diazafluorene derivatives. The versatile derivatives of 4,5-diazafluorene can serve multiple roles, and display a number of coordination modes. The ambidentate derivatives with multiple coordination sites can allow for the syntheses of coordination polymers, multimetallic, and macrocyclic complexes. In addition, certain 4,5-diazafluorene derivatives can serve as spectator ligands to support reactivity at the metal centre, or as reactive actor ligands engaging in atypical reactivity patterns. The applications of metal complexes of 4,5-diazafluorene derivatives in catalysis, photochemistry and photophysics, as well as in bioinorganic chemistry are also surveyed.

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“…However, to the best of our knowledge, there are no studies focusing on the chemical and physical origin of the Pd bonding within [(κ 2 -P,N-Mor-Dalphos)Pd(Ar)Cl] complexes and related NH 3 adducts. In addition, it is well known that metal-ligand and metal-substrate interactions are key pieces to better understand reaction mechanisms [13,14,15,16,17].…”

Section: Introductionmentioning

confidence: 99%

Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions

Batista

Braga

2016

Journal of Molecular Structure

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The stabilizing effects and bonding properties of the Pd metallic center in [(κ 2-P,N-Mor-Dalphos)Pd(Ar)Cl] complexes and related NH 3 adducts were investigated by density functional theory (DFT), the intrinsic bond orbital (IBO) approach and the Su-Li energy decomposition method (Su-Li EDA). The IBO analysis showed that the P atom from the P,N-Mor-Dalphos structure has stabilizing contributions in all Pd-Cl and Pd-NH 3 bonds in the complexes. According to the Su-Li energy decomposition analysis, the main energy that drives the interaction between the [Mor-Dalphos-Pd(Ar)] moiety and Cl − is the electrostatic term, therefore, the electrostatic energy interaction between them might be an important factor for taking into account when designing other [Mor-Dalphos-Pd(Ar)]-Cl precatalysts.

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Theoretical investigation on electronic structures and stability of the dinuclear palladium and platinum complexes

Cited by 3 publications

References 38 publications

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Coordination chemistry and applications of versatile 4,5-diazafluorene derivatives

Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions

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