Theoretical investigation of the stepwise hydrolysis of the [Re(3)(mu-Cl)(3)Cl(9)](3-) anion

Dimitrios G Liakos; Emmanuel D Simandiras; Nikolaos Psaroudakis; Konstantinos Mertis

doi:10.1021/ic061862p

Theoretical investigation of the stepwise hydrolysis of the [Re(3)(mu-Cl)(3)Cl(9)](3-) anion

Inorg Chem. 2007 Mar 19;46(6):2167-72. doi: 10.1021/ic061862p. Epub 2007 Feb 10.

Authors

Dimitrios G Liakos¹, Emmanuel D Simandiras, Nikolaos Psaroudakis, Konstantinos Mertis

Affiliation

¹ Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 11635 Athens, Greece.

PMID: 17290984
DOI: 10.1021/ic061862p

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.