Journal of Physical Chemistry, Vol.100, No.50, 19292-19294, 1996
Solvent Effects on Molecular and Ionic Spectra-IX - The Change in Dipole-Moment Accompanying Metal to Ligand Charge-Transfer Absorption in Pentaaminopyridylruthenium(II)
We have previously modeled solvent effects on the metal to ligand charge transfer (MLCT) spectra of Ru2+-(NH3)(5)-pyrazine, Ru2+(NH3)(5)-pyrazine-H+, and Ru2+(NH3)(5)-pyridine and predicted the change Delta mu in dipole moment on excitation of Ru2+(NH3)(5)-pyrazine and Ru2+(NH3)(5)-pyrazine-H+. Prompted by a recent observation of Delta mu for Ru2+(NH3)(5)-pyridine by electroabsorption spectroscopy, we review the results of our previous simulations and evaluate Delta mu. The agreement found between the observed and a priori calculated values is not as close as found for the other complexes but, given the difficulties involved in both the theory and experiment, is very encouraging.
Keywords:INTERMEDIATE NEGLECT;STARK SPECTROSCOPY;DILUTE PYRIMIDINE;MIXED-VALENCE;NUCLEIC-ACIDS;FORCE-FIELD;FREE-ENERGY;WATER;COMPLEXES;STATE