(cyclopentadienyl)lanthanide Compounds Ln(c5me5)2(Ln = Sm, Eu, Yb): Photoelectron Spectra and Molecular Orbital Calculations

Jennifer C. Green; Detlef Hohl; Notker Rosch

doi:10.1021/om00147a006

(cyclopentadienyl)lanthanide Compounds Ln(c₅me₅)₂(Ln = Sm, Eu, Yb): Photoelectron Spectra and Molecular Orbital Calculations

Jennifer C. Green, Detlef Hohl, Notker Rosch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

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Abstract

Vapor-phase He I and He II photoelectron spectra have been obtained for monomeric Ln(C₅Me₅)₂(Ln = Sm, Eu, Yb). Quasi-relativistic SCF-Xa-scattered-wave calculations of the model systems Ln(C₅H₅)₂(Ln = Eu, Yb) are presented to analyze the bonding in these complexes and to assign the photoelectron spectra. Ligand-metal interaction is found to be predominantly ionic in character, in contrast to the strong d and f covalency of related divalent transition-metal and tetravalent f-element bis(annulene) compounds. Some of the 4f ionizations are clearly identified for Sm(C₅Me₅)₂ and Yb(C₅Me₅)₂, and their ionization energy may be inferred for Eu(C₅Me₅)₂. Increases in the intensity of the f bands relative to the cyclopentadienyl 7r-ionizations range from four- to ninefold.

Original language	English
Pages (from-to)	712-720
Number of pages	9
Journal	Organometallics
Volume	6
Issue number	4
DOIs	https://doi.org/10.1021/om00147a006
State	Published - 1 Apr 1987

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title = "(cyclopentadienyl)lanthanide Compounds Ln(c5me5)2(Ln = Sm, Eu, Yb): Photoelectron Spectra and Molecular Orbital Calculations",

abstract = "Vapor-phase He I and He II photoelectron spectra have been obtained for monomeric Ln(C5Me5)2(Ln = Sm, Eu, Yb). Quasi-relativistic SCF-Xa-scattered-wave calculations of the model systems Ln(C5H5)2(Ln = Eu, Yb) are presented to analyze the bonding in these complexes and to assign the photoelectron spectra. Ligand-metal interaction is found to be predominantly ionic in character, in contrast to the strong d and f covalency of related divalent transition-metal and tetravalent f-element bis(annulene) compounds. Some of the 4f ionizations are clearly identified for Sm(C5Me5)2 and Yb(C5Me5)2, and their ionization energy may be inferred for Eu(C5Me5)2. Increases in the intensity of the f bands relative to the cyclopentadienyl 7r-ionizations range from four- to ninefold.",

author = "Green, {Jennifer C.} and Detlef Hohl and Notker Rosch",

year = "1987",

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T1 - (cyclopentadienyl)lanthanide Compounds Ln(c5me5)2(Ln = Sm, Eu, Yb)

T2 - Photoelectron Spectra and Molecular Orbital Calculations

AU - Green, Jennifer C.

AU - Hohl, Detlef

AU - Rosch, Notker

PY - 1987/4/1

Y1 - 1987/4/1

N2 - Vapor-phase He I and He II photoelectron spectra have been obtained for monomeric Ln(C5Me5)2(Ln = Sm, Eu, Yb). Quasi-relativistic SCF-Xa-scattered-wave calculations of the model systems Ln(C5H5)2(Ln = Eu, Yb) are presented to analyze the bonding in these complexes and to assign the photoelectron spectra. Ligand-metal interaction is found to be predominantly ionic in character, in contrast to the strong d and f covalency of related divalent transition-metal and tetravalent f-element bis(annulene) compounds. Some of the 4f ionizations are clearly identified for Sm(C5Me5)2 and Yb(C5Me5)2, and their ionization energy may be inferred for Eu(C5Me5)2. Increases in the intensity of the f bands relative to the cyclopentadienyl 7r-ionizations range from four- to ninefold.

AB - Vapor-phase He I and He II photoelectron spectra have been obtained for monomeric Ln(C5Me5)2(Ln = Sm, Eu, Yb). Quasi-relativistic SCF-Xa-scattered-wave calculations of the model systems Ln(C5H5)2(Ln = Eu, Yb) are presented to analyze the bonding in these complexes and to assign the photoelectron spectra. Ligand-metal interaction is found to be predominantly ionic in character, in contrast to the strong d and f covalency of related divalent transition-metal and tetravalent f-element bis(annulene) compounds. Some of the 4f ionizations are clearly identified for Sm(C5Me5)2 and Yb(C5Me5)2, and their ionization energy may be inferred for Eu(C5Me5)2. Increases in the intensity of the f bands relative to the cyclopentadienyl 7r-ionizations range from four- to ninefold.

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(cyclopentadienyl)lanthanide Compounds Ln(c₅me₅)₂(Ln = Sm, Eu, Yb): Photoelectron Spectra and Molecular Orbital Calculations

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