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.

Synthesis, Structure, and Photophysical Properties of Novel Ruthenium(II) Carboxypyridine Type Complexes.

A series of Ru(II) compounds and salts have been synthesized: [Ru(6-carboxylato-bpy)(2)] (5), [Ru(6-carboxylato-bpy)(tpy)]PF(6) (9), [Ru(tpy)(2)](PF(6))(2) (8), and [Ru(bpy)(2)(Pic)]PF(6) (11), where 6-carboxy-bpy (1) = 6-carboxy-2,2'-bipyridine, tpy (2) = 2,2':6',2"-terpyridine, and Pic = 2-carboxylatopyridine. The compounds have been characterized by NMR, electrospray mass spectrometry (ESI-MS), cyclic voltammetry, absorption and emission spectroscopy (at 100, 140, and 298 K), and single-crystal X-ray diffraction (complex 5). Complex 5 crystallizes in the monoclinic system, space group P2(1)/n, formula RuC(22)H(14)N(4)O(4).