NDLI: Comparison of the Bonding of Benzene and C60 to a Metal Cluster: Ru3(CO)9(μ3-η2,η 2,η2-C6H6) and Ru3(CO)9(μ3-η2,η2,η2-C60)

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Water-Soluble Organometallic Compounds. 8[1]. Synthesis, Spectral Properties, and Crystal Structures of 1,3,5-Triaza-7-phosphaadamantane (PTA) Derivatives of Metal Carbonyl Clusters: Ru3(CO)9(PTA)3 and Ir4(CO)7(PTA)5

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Trinuclear Gold(I) Complexes with Various Coordination Modes of N,N-dimethyldithiocarbamate

Comparison of the Bonding of Benzene and C60 to a Metal Cluster: Ru3(CO)9(μ3-η2,η 2,η2-C6H6) and Ru3(CO)9(μ3-η2,η2,η2-C60)

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Cluster Build-up Reactions using Di-gold Cationic Fragments: Synthesis and Structural Characterization of [Os7(CO)19(Au2dppm)]

A Luminescent One-Dimensional Copper(I) Polymer

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Further Aspects of the Chemistry of the Dirhenium Complexes [(triphos)Re(μ-X)3Re(triphos)]n+ (n=1 or 0), Where triphos=CH3C(CH2PPh2)3 and X=Cl or Br

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Synthesis and Characterization of Silver(I) Complexes with C-Alkyl Functionalized N,N′-Diphenylamidinates: Tetrameric and Trimeric Structural Motifs

Journal of Cluster Science : Volume 10

Journal of Cluster Science : Volume 9

Journal of Cluster Science : Volume 8

Comparison of the Bonding of Benzene and C60 to a Metal Cluster: Ru3(CO)9(μ3-η2,η 2,η2-C6H6) and Ru3(CO)9(μ3-η2,η2,η2-C60)

Content Provider	Springer Nature Link
Author	Lynn, Matthew A. Lichtenberger, Dennis L.
Copyright Year	2000
Abstract	The electron distributions and bonding in Ru$_{3}$(CO)$_{9}$(μ $^{3}$-η $^{2}$,η $^{2}$,η $^{2}$-C$_{6}$H$_{6}$) and Ru$_{3}$(CO)$_{9}$(μ $^{3}$-η $^{2}$,η $^{2}$,η $^{2}$-C$_{60}$) are examined via electronic structure calculations in order to compare the nature of ligation of benzene and buckminsterfullerene to the common Ru$_{3}$(CO)$_{9}$ inorganic cluster. A fragment orbital approach, which is aided by the relatively high symmetry that these molecules possess, reveals important features of the electronic structures of these two systems. Reported crystal structures show that both benzene and C$_{60}$ are geometrically distorted when bound to the metal cluster fragment, and our ab initio calculations indicate that the energies of these distortions are similar. The experimental Ru–C$_{fullerene}$ bond lengths are shorter than the corresponding Ru–C$_{benzene}$ distances and the Ru–Ru bond lengths are longer in the fullerene-bound cluster than for the benzene-ligated cluster. Also, the carbonyl stretching frequencies are slightly higher for Ru$_{3}$(CO)$_{9}$(μ $^{3}$-η $^{2}$,η $^{2}$,η $^{2}$-C$_{60}$) than for Ru$_{3}$(CO)$_{9}$(μ $^{3}$-η $^{2}$,η $^{2}$,η $^{2}$-C$_{6}$H$_{6}$). As a whole, these observations suggest that electron density is being pulled away from the metal centers and CO ligands to form stronger Ru–C$_{fullerene}$ than Ru–C$_{benzene}$ bonds. Fenske-Hall molecular orbital calculations show that an important interaction is donation of electron density in the metal–metal bonds to empty orbitals of C$_{60}$ and C$_{6}$H$_{6}$. Bonds to the metal cluster that result from this interaction are the second highest occupied orbitals of both systems. A larger amount of density is donated to C$_{60}$ than to C$_{6}$H$_{6}$, thus accounting for the longer metal–metal bonds in the fullerene-bound cluster. The principal metal–arene bonding modes are the same in both systems, but the more band-like electronic structure of the fullerene (i.e., the greater number density of donor and acceptor orbitals in a given energy region) as compared to C$_{6}$H$_{6}$ permits a greater degree of electron flow and stronger bonding between the Ru$_{3}$(CO)$_{9}$ and C$_{60}$ fragments. Of significance to the reduction chemistry of M$_{3}$(CO)$_{9}$(μ $^{3}$-η $^{2}$,η $^{2}$,η $^{2}$-C$_{60}$) molecules, the HOMO is largely localized on the metal–carbonyl fragment and the LUMO is largely localized on the C$_{60}$ portion of the molecule. The localized C$_{60}$ character of the LUMO is consistent with the similarity of the first two reductions of this class of molecules to the first two reductions of free C$_{60}$. The set of orbitals above the LUMO shows partial delocalization (in an antibonding sense) to the metal fragment, thus accounting for the relative ease of the third reduction of this class of molecules compared to the third reduction of free C$_{60}$.
Starting Page	169
Ending Page	188
Page Count	20
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	11
Issue Number	1
e-ISSN	15728862
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2000-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Inorganic Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

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Addition of HCl to a Cluster-Bound Vinylidene Ligand: Preparation and Structure of Ru5(μ3-SMe)(μ3-CMe)(μ-Cl)(μ-SMe)(μ-PPh2)2(CO)9·PhMe

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Properties of a New 58-Electron Butterfly [Pt$_{4}$(μ$_{2}$-dpam)$_{3}$(μ$_{2}$-CO)$_{3}$(η$^{1}$-dpam)]$^{2+}$ Cluster

Synthesis and Structure of a Novel Mg6 Cluster Molecule Mg6(μ3-OH)2(μ3-Br)2(μ-Br)8(THF)8

Reaction of bis(dimethoxyphosphino)dimethylhydrazine (dmpdmh) with Ru3(CO)12: Evidence for facile ligand fragmentation in Ru3(CO)10(dmpdmh) to give Ru4(CO)12[μ-N(Me)N(Me)], Ru3(CO)11[P(OMe)3], and Ru3(CO)9[μ-P(OMe)3]

Comparison of the Bonding of Benzene and C60 to a Metal Cluster: Ru3(CO)9(μ3-η2,η 2,η2-C6H6) and Ru3(CO)9(μ3-η2,η2,η2-C60)

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