Molecular mechanics (MM3*) parameters for ruthenium(II)-polypyridyl complexes

被引:69
作者
Brandt, P
Norrby, T
Akermark, E
Norrby, PO
机构
[1] Royal Danish Sch Pharm, Dept Med Chem, DK-2100 Copenhagen, Denmark
[2] Royal Inst Technol, Dept Chem Organ Chem, S-10044 Stockholm, Sweden
关键词
D O I
10.1021/ic980021i
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
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 propel-ties for the ruthenium polypyridyl complexes examined in this paper.
引用
收藏
页码:4120 / 4127
页数:8
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