title: Molecular Mechanics (MM3) Parameters for Ruthenium(II)-Polypyridyl Complexes.
abstract: 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.
authors.affiliation: Department of Medicinal Chemistry, Royal Danish School of Pharmacy, Universitetsparken 2, DK 2100 Copenhagen, Denmark.
authors.forename: Peter
authors.initials: P
authors.lastname: Brandt
authors.forename: Thomas
authors.initials: T
authors.lastname: Norrby
authors.forename: Björn
authors.initials: B
authors.lastname: Åkermark
authors.forename: Per-Ola
authors.initials: PO
authors.lastname: Norrby