Molecular Mechanics (MM3) Parameters for Ruthenium(II)−Polypyridyl Complexes

We have developed molecular mechanics parameters for RuII−polypyridyl coordination compounds with the MM3* force field in MacroModel. X-ray structures, together with a B3LYP frequency calculation on a model system, have been utilized in the parametrization. The performance of the force field and the...

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Published inInorganic chemistry Vol. 37; no. 16; pp. 4120 - 4127
Main Authors Brandt, Peter, Norrby, Thomas, Åkermark, Björn, Norrby, Per-Ola
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 10.08.1998
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Summary:We have developed molecular mechanics parameters for RuII−polypyridyl coordination compounds with the MM3* force field in MacroModel. X-ray structures, together with a B3LYP frequency calculation on a model system, have been utilized in the parametrization. The performance of the force field and the quality of each parameter is analyzed. A clear qualitative correlation have been found between coordination geometry and emission properties for the ruthenium polypyridyl complexes examined in this paper.
Bibliography:ark:/67375/TPS-NJB64BJK-W
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ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0020-1669
1520-510X
1520-510X
DOI:10.1021/ic980021i