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Quantifying the effect of high-spin/low-spin crossover on electron d(5)d(5) M2Cl93- (M = Fe, Ru, Os) dimers

Abstract:

Density functional theory has been used to investigate the effect of high-spin/low-spin crossover on the delocalization of metal-based electrons in homo- and hetero-bimetallic d5d5 face-shared M2Cl93- (M = Fe, Ru, Os) dimers. The energetic contributions of the ligand-field, ΔELF, spin-polarization, ΔEspe, and orbital overlap, ΔEovlp, terms to the high-spin/low-spin and localized/delocalized equilibria in these dimer systems have been quantified. The two equilibria are found to exhibit a stron...

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Publication status:
Published

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Authors


Stranger, R More by this author
McGrady, JE More by this author
Journal:
POLYHEDRON
Volume:
21
Issue:
20
Pages:
1969-1977
Publication date:
2002-09-01
DOI:
ISSN:
0277-5387
URN:
uuid:10d6ab56-4b01-493d-8e81-8963f8f033a3
Source identifiers:
50453
Local pid:
pubs:50453

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