The Electronic Structure of Closed Shell Metallocenes in the Ground State and in the Cationic Hole-States

Böhm, Michael

doi:10.1515/zna-1982-1011

Cited by 17 publications

References 42 publications

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A π-Stacked Organometallic Propeller: Experimental and Theoretical Studies on Reactivity and Bonding in the π-Arene-Bridged Nickel Triple-Decker [{(η5-Me4EtC5)Ni}2(μ-η3:η3-decacyclene)]

Schneider

Spickermann

Bläser

et al. 2001

Eur. J. Inorg. Chem.

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Keywords: Sandwich complexes / Nickel / Arenes / EHMO calculations / Cyclopentadienyl ligands Synthesis, structure, reactivity, and theoretical studies of a new type of Ni triple-decker complexes are reported. A prominent feature of its molecular structure is the (η 3 :η 3 )-bis-(enyl) coordination of two [(η 5 -Me 4 EtC 5 )Ni] fragments to the central arene ring of the polycondensed π-perimeter decacyclene. The central arene ring of decacyclene displays a distinct chair conformation with significant tilt angles of 25.5 and 26.1°. The three naphthalene units are twisted in a propeller-like fashion with torsion angles of 16°, 16.6°, and 19°, which is twice the twisting observed for the free decacyclene ligand. According to Extended Hückel Molecular Orbital (EHMO) calculations, a qualitative measure for arene lability in the title compound and a number of related arene-bridged metal complexes can be attributed to a subsequent filling of [ ‡] New address:

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A π-Stacked Organometallic Propeller: Experimental and Theoretical Studies on Reactivity and Bonding in the π-Arene-Bridged Nickel Triple-Decker [{(η5-Me4EtC5)Ni}2(μ-η3:η3-decacyclene)]

Schneider

Spickermann

Bläser

et al. 2001

Eur. J. Inorg. Chem.

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The Electronic Structure and the Nature of Chemical Bond of Crystalline Li₁₂Si₇. A Semiempirical Crystal Orbital (CO) Approach Based on the Self‐Consistent‐Field (SCF) Approximation in the Hartree‐Fock (HF) Scheme Applied to One‐Dimensional (1D) Subunits of the Li₁₂Si₇ Solid

Böhm

Ramı́rez

Nesper

et al. 1985

Ber Bunsenges Phys Chem

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The electronic structure of crystalline Li12Si7 has been studied by means of crystal orbital (CO) calculations based on the tight‐binding formalism. The computational basis for this investigation is a semiempirical INDO model derived in the framework of the SCF HF approximation. The Li12Si7 system is divided into two substructures containing one‐dimensional infinite columns Li6Si5 and Li12Si4, respectively, which are employed as stacking units in the tight‐binding calculations. The band structure properties, density of states profiles, charge distributions and the nature of the various diatomic interactions for both substructures are discussed. In order to understand the nature of Si‐Si, Li‐Si and Li‐Li interactions we have decomposed the various diatomic potentials into elements of physical significance, i.e. covalent resonance energies, exchange parameters as well as electrostatic potentials. The one‐dimensionality of the Li6Si5 unit is partially the result of covalent Li‐Si interactions in the direction of the stacking axis. The nature and strength of the Li‐Si coupling depends strongly on the conformation of the 1D arrangement. The electronic structure (i.e. localization properties of the CO microstates) in the second fragment Li12Si4 differs drastically from the one‐electron properties encountered in the Li6Si5 system. The identity of the orbitals of the twelve Li and four Si atoms is significantly perturbed in the 1D fragments, CO microstates are predicted that contain nearly comparable admixtures from the Si and Li sites.

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Characterization of Metal Complex Positive Ions in the Gas Phase by Photoelectron Spectroscopy

Lichtenberger

Kellogg

1989

Gas Phase Inorganic Chemistry

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The Electronic Structure of Closed Shell Metallocenes in the Ground State and in the Cationic Hole-States

Cited by 17 publications

References 42 publications

A π-Stacked Organometallic Propeller: Experimental and Theoretical Studies on Reactivity and Bonding in the π-Arene-Bridged Nickel Triple-Decker [{(η5-Me4EtC5)Ni}2(μ-η3:η3-decacyclene)]

A π-Stacked Organometallic Propeller: Experimental and Theoretical Studies on Reactivity and Bonding in the π-Arene-Bridged Nickel Triple-Decker [{(η5-Me4EtC5)Ni}2(μ-η3:η3-decacyclene)]

The Electronic Structure and the Nature of Chemical Bond of Crystalline Li₁₂Si₇. A Semiempirical Crystal Orbital (CO) Approach Based on the Self‐Consistent‐Field (SCF) Approximation in the Hartree‐Fock (HF) Scheme Applied to One‐Dimensional (1D) Subunits of the Li₁₂Si₇ Solid

Characterization of Metal Complex Positive Ions in the Gas Phase by Photoelectron Spectroscopy

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The Electronic Structure of Closed Shell Metallocenes in the Ground State and in the Cationic Hole-States

Cited by 17 publications

References 42 publications

A π-Stacked Organometallic Propeller: Experimental and Theoretical Studies on Reactivity and Bonding in the π-Arene-Bridged Nickel Triple-Decker [{(η5-Me4EtC5)Ni}2(μ-η3:η3-decacyclene)]

A π-Stacked Organometallic Propeller: Experimental and Theoretical Studies on Reactivity and Bonding in the π-Arene-Bridged Nickel Triple-Decker [{(η5-Me4EtC5)Ni}2(μ-η3:η3-decacyclene)]

The Electronic Structure and the Nature of Chemical Bond of Crystalline Li12Si7. A Semiempirical Crystal Orbital (CO) Approach Based on the Self‐Consistent‐Field (SCF) Approximation in the Hartree‐Fock (HF) Scheme Applied to One‐Dimensional (1D) Subunits of the Li12Si7 Solid

Characterization of Metal Complex Positive Ions in the Gas Phase by Photoelectron Spectroscopy

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The Electronic Structure and the Nature of Chemical Bond of Crystalline Li₁₂Si₇. A Semiempirical Crystal Orbital (CO) Approach Based on the Self‐Consistent‐Field (SCF) Approximation in the Hartree‐Fock (HF) Scheme Applied to One‐Dimensional (1D) Subunits of the Li₁₂Si₇ Solid