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Journal article

Electronic structure and ionization energies of palladium and platinum N-heterocyclic carbene complexes.

Abstract:

Density functional methods have been used to calculate the geometries, electronic structure and ionization energies (IE) of N-heterocyclic carbene complexes of palladium and platinum, [M(CN2R2C2H2)2](M = Pd, Pt; R = H, Me, Bu t). Agreement with X-ray structures (R = Bu t) was good. Calculated IE agreed well with the photoelectron (PE) spectra (R = Bu t); metal bands were calculated to be within 0.25 eV of the experimental values, whereas the higher lying ligand bands deviated by up to 0.9 eV....

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Publication status:
Published

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Publisher copy:
10.1039/b418133f

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
Dalton transactions (Cambridge, England : 2003) More from this journal
Issue:
7
Pages:
1214-1220
Publication date:
2005-04-01
DOI:
EISSN:
1477-9234
ISSN:
1477-9226
Language:
English
Pubs id:
pubs:33034
UUID:
uuid:d2eccdd0-4e80-429a-8e7f-c13b202ff130
Local pid:
pubs:33034
Source identifiers:
33034
Deposit date:
2012-12-19

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