Metal-support interaction involving the surface complex formed from the reaction of silica with Os3(CO)12 at 150°C has been modelled employing computer graphics and molecular mechanics techniques. This surface complex is generally represented as (μ-H)(μ-Osi) Os3(CO)10 (I), with a surface oxygen bridging two osmium atoms. However, a second arrangement with two surface oxygens bridging the same two osmium atoms, (μ-Os)2Os3(CO)10 (II), has also been considered. A computer model has been developed for partially hydroxylated silica surface. Employing structural parameters from model compounds, metal-support interaction of the cluster fragments (μ-H)Os3(CO)10 and Os3(CO)10 with surface oxygens to form surface complexes I and II was studied using energy minimization techniques and considering non-bonded contacts as a function of dihedral angle. The results clearly indicate that the cluster fragment Os3(CO)10 will not fit on the silica by means of a double oxygen bridge to two osmium atoms to give complex II; however, the (μ-H)Os3(CO)10 fragment will bind to selected oxygen sites of the silica without steric restraint to form complex I.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry