Abstract
Density functional theory (DFT) calculations have been performed for understanding the linkage isomerism of [Ru II/III(NH 3) 5(dmso)] 2+/3+ (dmso = dimethylsulfoxide) from a theoretical point of view. In particular, we focus on the interchange between O-bonded and S-bonded structures of the dmso ligand by oxidation/reduction. We have examined five different exchange-correlation functionals (SVWN, BP86, mPWPW91, B3PW91, and B3LYP) in our DFT calculations and found that the relative stabilities of the O-bonded and S-bonded structures are largely dependent on the functional employed. From detailed analyses of atomic charge distributions, it has been found that the calculated atomic charges on the central metal ions are strongly correlated with the relative energies. We also studied the effect of solvation on the linkage isomerism using continuum solvation models.
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