Application of computer modeling to surface organometallic chemistry

Timothy B. Shay; Leh Yeh Hsu; Jean Marie Basset; Sheldon G. Shore

doi:10.1016/0304-5102(93)E0164-C

Application of computer modeling to surface organometallic chemistry

Timothy B. Shay, Leh Yeh Hsu^*, Jean Marie Basset, Sheldon G. Shore

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

Computer modeling studies of several surface organometallic complexes have been performed. These studies demonstrate the utility of the modeling technique as well as providing insight into the interaction between the surface organometallic species and the support surface. Models for hydroxylated oxide supports for silica, γ-alumina and magnesia are described. The surface structures for MORh(η³-C₃H₅)₂ (MAl, Si), Mg/[HFeOs₃(CO)₁₃]^-, and (μ-H) (μ-OMM) Os₃(CO)₁₀ (MAl,Si) are modeled to determine the preferred arrangement of the organometallic species on the hydroxylated support. In the modeling procedures van der Waals interaction energies and non-bonded contacts as a function of orientation of the cluster with respect to the surface are considered. Relaxation of the cluster and Coulombic interaction energies are also considered where appropriate.

Original language	English (US)
Pages (from-to)	479-500
Number of pages	22
Journal	Journal of molecular catalysis
Volume	86
Issue number	1-3
DOIs	https://doi.org/10.1016/0304-5102(93)E0164-C
State	Published - Jan 3 1994
Externally published	Yes

Keywords

alumina
computer modeling
magnesia
osmium
rhodium
silica
support surface chemistry

ASJC Scopus subject areas

General Engineering

Access to Document

10.1016/0304-5102(93)E0164-C

Cite this

@article{2668463a2e874f34bab6e732feadb884,

title = "Application of computer modeling to surface organometallic chemistry",

abstract = "Computer modeling studies of several surface organometallic complexes have been performed. These studies demonstrate the utility of the modeling technique as well as providing insight into the interaction between the surface organometallic species and the support surface. Models for hydroxylated oxide supports for silica, γ-alumina and magnesia are described. The surface structures for MORh(η3-C3H5)2 (MAl, Si), Mg/[HFeOs3(CO)13]-, and (μ-H) (μ-OMM) Os3(CO)10 (MAl,Si) are modeled to determine the preferred arrangement of the organometallic species on the hydroxylated support. In the modeling procedures van der Waals interaction energies and non-bonded contacts as a function of orientation of the cluster with respect to the surface are considered. Relaxation of the cluster and Coulombic interaction energies are also considered where appropriate.",

keywords = "alumina, computer modeling, magnesia, osmium, rhodium, silica, support surface chemistry",

author = "Shay, {Timothy B.} and Hsu, {Leh Yeh} and Basset, {Jean Marie} and Shore, {Sheldon G.}",

year = "1994",

month = jan,

day = "3",

doi = "10.1016/0304-5102(93)E0164-C",

language = "English (US)",

volume = "86",

pages = "479--500",

journal = "Journal of molecular catalysis",

issn = "0304-5102",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Application of computer modeling to surface organometallic chemistry

AU - Shay, Timothy B.

AU - Hsu, Leh Yeh

AU - Basset, Jean Marie

AU - Shore, Sheldon G.

PY - 1994/1/3

Y1 - 1994/1/3

N2 - Computer modeling studies of several surface organometallic complexes have been performed. These studies demonstrate the utility of the modeling technique as well as providing insight into the interaction between the surface organometallic species and the support surface. Models for hydroxylated oxide supports for silica, γ-alumina and magnesia are described. The surface structures for MORh(η3-C3H5)2 (MAl, Si), Mg/[HFeOs3(CO)13]-, and (μ-H) (μ-OMM) Os3(CO)10 (MAl,Si) are modeled to determine the preferred arrangement of the organometallic species on the hydroxylated support. In the modeling procedures van der Waals interaction energies and non-bonded contacts as a function of orientation of the cluster with respect to the surface are considered. Relaxation of the cluster and Coulombic interaction energies are also considered where appropriate.

AB - Computer modeling studies of several surface organometallic complexes have been performed. These studies demonstrate the utility of the modeling technique as well as providing insight into the interaction between the surface organometallic species and the support surface. Models for hydroxylated oxide supports for silica, γ-alumina and magnesia are described. The surface structures for MORh(η3-C3H5)2 (MAl, Si), Mg/[HFeOs3(CO)13]-, and (μ-H) (μ-OMM) Os3(CO)10 (MAl,Si) are modeled to determine the preferred arrangement of the organometallic species on the hydroxylated support. In the modeling procedures van der Waals interaction energies and non-bonded contacts as a function of orientation of the cluster with respect to the surface are considered. Relaxation of the cluster and Coulombic interaction energies are also considered where appropriate.

KW - alumina

KW - computer modeling

KW - magnesia

KW - osmium

KW - rhodium

KW - silica

KW - support surface chemistry

UR - http://www.scopus.com/inward/record.url?scp=0028762395&partnerID=8YFLogxK

U2 - 10.1016/0304-5102(93)E0164-C

DO - 10.1016/0304-5102(93)E0164-C

M3 - Article

AN - SCOPUS:0028762395

SN - 0304-5102

VL - 86

SP - 479

EP - 500

JO - Journal of molecular catalysis

JF - Journal of molecular catalysis

IS - 1-3

ER -

Application of computer modeling to surface organometallic chemistry

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this