586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes

Chatt, J.; Duncanson, L. A.

doi:10.1039/jr9530002939

Cited by 1,747 publications

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“…2b and 2c). Consequently, the interaction between the Pt atom and the PAH molecule can be characterized according to the Dewar-Chatt-Duncanson model [107][108][109] .…”

Section: -12 |mentioning

confidence: 99%

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Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Mahmoodinia

Ebadi

Åstrand

et al. 2014

Phys. Chem. Chem. Phys.

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A detailed density functional study of the Pt atom and Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption of a single Pt atom, however, it is found here that the electronic ground state changes from the triplet state (5d 9 6s 1 configuration) to the closed-shell singlet state (5d 10 6s 0 configuration), which consequently will affect the catalytic activity of Pt when single Pt atoms bind to a carbon surface. The preferred adsorption site for the Pt dimer in the upright configuration is the hollow site. In contrast to the adsorption of a single Pt atom, the formation of a Pt-C bond in the adsorption of a Pt dimer is not accompanied by a change in the spin state, so the most stable electronic state is still the triplet state. While the atomic charge on the Pt atoms and dimers (in parallel configuration) in the Pt n /PAH complex is positive, a negative charge is found on the upper Pt atom for the upright configuration, indicating that single layers of Pt atoms will have a different catalytic activity as compared to Pt clusters on a carbon surface. Comparing the Pt-C bond length and the charge transfer on different sites, the magnitude of the charge transfer decreases with bond elongation, indicating that the catalytic activity of the Pt atom and dimer can be changed by modifying its chemical surroundings. The adsorption energy for the Pt dimer on a PAH surface is larger than for two individual Pt atoms on the surface indicating that aggregation of Pt atoms on the PAH surface is favorable.

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“…2b and 2c). Consequently, the interaction between the Pt atom and the PAH molecule can be characterized according to the Dewar-Chatt-Duncanson model [107][108][109] .…”

Section: -12 |mentioning

confidence: 99%

“…The donation and backdonation charge density between the Pt atoms and the PAH molecule is illustrated in these figures. Again, the interaction between the Pt atom and dimer with the PAH molecule can be characterized by the Dewar-Chatt-Duncanson model [107][108][109] .…”

Section: Pt Dimer On the Pah Surfacementioning

confidence: 99%

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Mahmoodinia

Ebadi

Åstrand

et al. 2014

Phys. Chem. Chem. Phys.

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“…On the one hand, we will briefly present our IQA/DAFH/EDF combined strategy. On the other, we will apply it to show how to recover the Dewar, Chatt, and Duncanson model 21,22 (DCD) of organometallic chemistry in simple carbonyls that is taken as a successful example of insights provided by orbital descriptions.…”

Section: Introductionmentioning

confidence: 99%

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

Tiana

Francisco

Blanco

et al. 2011

Phys. Chem. Chem. Phys.

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A combined strategy that unifies our interacting quantum atoms approach (IQA), a chemically intuitive energetic perspective within the quantum theory of atoms in molecules (QTAIM), the domain natural orbitals obtained by the diagonalization of the charge-weighted domain-averaged Fermi hole (DAFH), and the statistical analyses of chemical bonding provided by the electron number distribution functions (EDF) is presented. As shown, it allows for recovering traditional orbital images from the orbital invariant descriptions of QTAIM. It does also provide bonding indices (like bond orders) and bond energetics, all in a per orbital basis, still invariant manner, using a single unified framework. The procedure is applied to show how the Dewar, Chatt, and Ducanson model of bonding in simple transition metal carbonyls may be recovered in the real space. The balance between the number of s-donated and p-backdonated electrons is negative in classical compounds and positive in non-classical ones. The energetic strength of backdonation is, however, smaller than that of donation. Our technique surpasses conventional orbital models by providing physically sound, quantitative energetics of chemical bonds (or interactions) together with effective one-electron pictures, all for arbitrary wavefunctions.

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“…Complexes are of the charge-transfer type, where unsaturated compounds donate electrons to the silver ion (acceptor). The description of complexation bonding between DB and silver(I) ion by the DewareChatte Duncanson model (Dewar, 1951;Chatt and Duncanson, 1953) is now widely accepted. This model describes the stabilization of complexes as a combination of s-donation and p-back-bonding interactions between DB and the metal, i.e., donation of p-electrons from the occupied 2p bonding orbital of the olefinic DB into vacant 5s and 5p orbitals of the silver ion (s-type bond, Fig.…”

Section: Mechanism Of Silver-ion Interaction With Double Bondsmentioning

confidence: 99%

Theory and Practice of UHPLC and UHPLC–MS

Guillarme

Veuthey

2017

Handbook of Advanced Chromatography /Mass Spectrometry Techniques

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586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes

Cited by 1,747 publications

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Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

Theory and Practice of UHPLC and UHPLC–MS

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586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes

Cited by 1,747 publications

References 0 publications

Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

Theory and Practice of UHPLC and UHPLC–MS

Contact Info

Product

Resources

About

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations

Structural and electronic properties of the Pt_n–PAH complex (n = 1, 2) from density functional calculations