title: Theoretical investigation of the stepwise hydrolysis of the [Re(3)(mu-Cl)(3)Cl(9)](3-) anion.
abstract: 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.
authors.affiliation: Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 11635 Athens, Greece.
authors.forename: Dimitrios G
authors.initials: DG
authors.lastname: Liakos
authors.forename: Emmanuel D
authors.initials: ED
authors.lastname: Simandiras
authors.forename: Nikolaos
authors.initials: N
authors.lastname: Psaroudakis
authors.forename: Konstantinos
authors.initials: K
authors.lastname: Mertis