Abstract
An extensive reactivity with hydrogen and unsaturated molecules has been characterized for the μ-sulfide ligands in (CpMo)2(μ-S) 2S2CH2 (2). However, the bridging disulfide ligand in the heteronuclear cluster [(CpMo)2(μS 2)(μ-S2FeCp)]+ (3) was not reactive toward hydrogen or olefins. Extended Huckel molecular orbital calculations have been carried out for 2 and for the hypothetical Fe-Mo cluster with bridging sulfides rather than a disulfide ligand [(CpMo)2(μ-S)2(S 2FeCp)]+ (3'). The electronic structures of complexes 2 and 3' are analyzed in terms of the Cp2Mo2S4 and methylene and the FeCp+ fragment orbitais, respectively. This approach leads to a qualitative understanding of the reasons for the structural and reactivity differences between 2 and 3.
| Original language | English |
|---|---|
| Pages (from-to) | 561-564 |
| Number of pages | 4 |
| Journal | Inorganic Chemistry |
| Volume | 32 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 1993 |
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ASJC Scopus subject areas
- Inorganic Chemistry
- Physical and Theoretical Chemistry
Cite this
A molecular orbital comparison of molybdenum-sulfur dimers with sulfide ligands bridged by CH2 and FeCp fragments. / DuBois, Daniel L; Kvietok, F.; DuBois, M. Rakowski.
In: Inorganic Chemistry, Vol. 32, No. 5, 1993, p. 561-564.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A molecular orbital comparison of molybdenum-sulfur dimers with sulfide ligands bridged by CH2 and FeCp fragments
AU - DuBois, Daniel L
AU - Kvietok, F.
AU - DuBois, M. Rakowski
PY - 1993
Y1 - 1993
N2 - An extensive reactivity with hydrogen and unsaturated molecules has been characterized for the μ-sulfide ligands in (CpMo)2(μ-S) 2S2CH2 (2). However, the bridging disulfide ligand in the heteronuclear cluster [(CpMo)2(μS 2)(μ-S2FeCp)]+ (3) was not reactive toward hydrogen or olefins. Extended Huckel molecular orbital calculations have been carried out for 2 and for the hypothetical Fe-Mo cluster with bridging sulfides rather than a disulfide ligand [(CpMo)2(μ-S)2(S 2FeCp)]+ (3'). The electronic structures of complexes 2 and 3' are analyzed in terms of the Cp2Mo2S4 and methylene and the FeCp+ fragment orbitais, respectively. This approach leads to a qualitative understanding of the reasons for the structural and reactivity differences between 2 and 3.
AB - An extensive reactivity with hydrogen and unsaturated molecules has been characterized for the μ-sulfide ligands in (CpMo)2(μ-S) 2S2CH2 (2). However, the bridging disulfide ligand in the heteronuclear cluster [(CpMo)2(μS 2)(μ-S2FeCp)]+ (3) was not reactive toward hydrogen or olefins. Extended Huckel molecular orbital calculations have been carried out for 2 and for the hypothetical Fe-Mo cluster with bridging sulfides rather than a disulfide ligand [(CpMo)2(μ-S)2(S 2FeCp)]+ (3'). The electronic structures of complexes 2 and 3' are analyzed in terms of the Cp2Mo2S4 and methylene and the FeCp+ fragment orbitais, respectively. This approach leads to a qualitative understanding of the reasons for the structural and reactivity differences between 2 and 3.
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U2 - 10.1021/ic00057a012
DO - 10.1021/ic00057a012
M3 - Article
VL - 32
SP - 561
EP - 564
JO - Inorganic Chemistry
JF - Inorganic Chemistry
SN - 0020-1669
IS - 5
ER -