title: A pyrimidine thiolate Rh(I) complex: structure, bonding and one-dimensional interactions in solid and in solution.
abstract: The reaction of [Rh(micro-Cl)(COD)]2 with 4,6-dimethyl-pyrimidinethiolate (Me2-pymt) and subsequent substitution of COD by CO yields [Rh(Me2-pymt)(CO)2]. The stacking pattern found in this compound is in contradiction with previously studied comparable square-planar complexes of type d8-[M(chelate)(monodentate)2] in which each ligand has different pi-acidic character. A theoretical study of the intermolecular interactions and conformation of the title compound has been carried out, combining semi-empirical band calculations on the real chains and ab initio(MP2 level) calculations on a model dimer. The combination of electronic and steric effects determines the rotation of the successive monomers and the deviation from linearity of the one-dimensional stacks. Its behaviour in solution is also special, developing a blue colour and forming micelles, when adding water to acetone solutions.
authors.affiliation: Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, 08028, Barcelona, Spain.
authors.forename: Santiago
authors.initials: S
authors.lastname: Alvarez
authors.forename: Gabriel
authors.initials: G
authors.lastname: Aullón
authors.forename: Rosa
authors.initials: R
authors.lastname: Fandos
authors.forename: José Luis
authors.initials: JL
authors.lastname: García Fierro
authors.forename: Pilar
authors.initials: P
authors.lastname: Ocón
authors.forename: Antonio
authors.initials: A
authors.lastname: Otero
authors.forename: Sergio
authors.initials: S
authors.lastname: Rojas
authors.forename: Pilar
authors.initials: P
authors.lastname: Terreros