Theoretical investigation of the stepwise hydrolysis of the [Re(3)(mu-Cl)(3)Cl(9)](3-) anion.
A detailed study of the stepwise substitution of the chloride ligands in the [Re3(mu-Cl)3Cl9](3-) (1) anion by water molecules is presented using theoretical methods. Ligand lability as well as the structure and relative stability of the various mono-[Re3(mu-Cl)3Cl8(H2O)](2-) (2a,b) and dihydro-[Re3(mu-Cl)3Cl7(H2O)2](-) (3a-f) conformers is examined. Clear preferences for the positions of the incoming water ligands are proposed based on calculated energy and vibrational data, which fully agree with the experimental results.
Liakos
Dimitrios G
DG
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 11635 Athens, Greece.
Simandiras
Emmanuel D
ED
Psaroudakis
Nikolaos
N
Mertis
Konstantinos
K