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