A theoretical examination of the solvent dependence of the metal-to-ligandcharge-transfer band in amino ruthenium complexes

An examination is made of the electronic spectroscopy of the title complexe s modeled in several solvents with ab initio and semiempirical quantum chem ical techniques, generating structures by using a mixed quantum/classical ( QM/MM) model, We obtain near-quantitative predictions of the spectra of the se complexes, but the calculations indicate that considerable electron tran sfer is involved between the more polar solvents, as water, and the complex , and that accounting for this transfer is important in the prediction of t he location of metal-to-ligand charge-transfer bands.