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Research has been conducted on the In(III) and Cu(II) parameters. The parameters for the AMBER (super)* force field have been developed via the use of the automated procedures from the crystallographic structures and ab initio calculations and are described in this work.

The MM3* force field in the MacroModel was used to design molecular mechanics parameters for Ru(II)-polypyridyl coordination complexes. The findings revealed that the coordination geometry was related to emission characteristics. Results of the application of the molecular mechanics force field to the diastereomeric equilibrium in {Ru(bip)2(1,1'-biisoquinoline)}2+ agreed well with the experimental value of the equilibrium constant.

A combination of experimental and theoretical studies was performed to determine the relationship between structure and photophysical properties of [Ru.sup.II] bis-tridentate complexes containing bipyridyl-alkanylene-pyridyl ligands. The large difference observed in the excited-state lifetimes for homoleptic [Ru.sup.II] complexes are strongly influenced by steric interactions on the ligand field strength.

The synthesis and characterization of six ruthenium(II) bistridentate polypyridyl complexes is described. The excited-state lifetime is extended and the rate of deactivation through ligand-field stated is reduced, whereas the high excited-state energy is retained, by making the coordination more octahedral than that for [Ru(tpy)(sub 2)](super 2+).