TY - JOUR
T1 - Metal-support interaction
T2 - (μ-H)(μ-OSiEt3)Os3(CO)10, A molecular analogue of a surface complex and the computer modelled surface structures of (μ-H)(μ-OSi)Os3(CO)10 and (μ-OSi)2Os3(CO)10
AU - Hsu, Leh Yeh
AU - Shore, Sheldon G.
AU - D'Ornelas, Linda
AU - Choplin, Agnes
AU - Basset, Jean Marie
PY - 1988/1/1
Y1 - 1988/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0347217467&partnerID=8YFLogxK
U2 - 10.1016/S0277-5387(00)86359-7
DO - 10.1016/S0277-5387(00)86359-7
M3 - Article
AN - SCOPUS:0347217467
SN - 0277-5387
VL - 7
SP - 2399
EP - 2403
JO - Polyhedron
JF - Polyhedron
IS - 22-23
ER -