Molecular Mechanics (MM3) Parameters for Ruthenium(II)-Polypyridyl Complexes.
1998 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 37, no 16, 4120-4127 p.Article in journal (Refereed) Published
We have developed molecular mechanics parameters for Ru(II)-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.
Place, publisher, year, edition, pages
1998. Vol. 37, no 16, 4120-4127 p.
IdentifiersURN: urn:nbn:se:uu:diva-233353PubMedID: 11670532OAI: oai:DiVA.org:uu-233353DiVA: diva2:752003