Vibrational spectra and structure of bis(cyclopentadienyl)magnesium

Aleksanyan, V. T.; Garbuzova, I. A.; Gavrilenko, V. V.; Zakharkin, L. I.

doi:10.1016/s0022-328x(00)92483-5

Cited by 28 publications

(9 citation statements)

References 15 publications

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“…The magnesocene is one of the most well-known. Prepared for the first time in 1954 by Wilkinson and Cotton, its structural features are well established and the “π-sandwich” structure has been corroborated by ab initio calculations . Magnesocene (MgCp 2 ) is of particular interest because it has found several applications as a host molecule for EPR investigations and as a precursor for photolytic deposition of magnesium in the growing electronics/semiconductors industry. , …”

Section: Introductionmentioning

confidence: 97%

Gas-Phase Reactivity of (C₅H₅Mg)⁺Complexes: An Experimental and Theoretical Study

1998

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The gas-phase reactivity of C5H5Mg+ complexes generated from ionized magnesocene (Cp)2Mg•+ have been investigated by means of tandem mass spectrometry. Decomposition of metastable C5H5Mg+ ions involves the metal−ligand dissociation and a hydrogen atom elimination leading to the formation of Mg+ and C5H4Mg•+ ions. Collisional activation induces further fragmentations, yielding C3H3Mg+ and C3H2Mg•+ ions. To have some insight into the structure and energetics of these four series of complexes, high-level ab initio calculations (G2(MP2)) have been performed. In addition, the nature of the metal ion−ligand interaction, the charge distribution, as well as the characterization of orbitals involved in relevant systems have been analyzed by using the atoms in molecules theory (AIM) of Bader and the natural bond orbital (NBO) analysis. The Cp•···Mg+ binding energy has been estimated to be 74.0 kcal/mol, over the cyclopentadienyl geometry optimized at the CASSCF level both for 2B1 and 2A2 electronic states.

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Section: Introductionmentioning

confidence: 97%

Gas-Phase Reactivity of (C₅H₅Mg)⁺Complexes: An Experimental and Theoretical Study

1998

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“…9 However, in addition to Mg-O bonding as observed for other metals (e.g., Al 9,11 and Ca 11,15 ), formation of Mg-C bonds must also be considered because stable Mg-C bonds in Mg-aromatic systems are well documented. [18][19][20][21][22][23] Starting with this premise, DFT calculations of Meloni et al predict a stable 1:2 Mg-Alq 3 complex for a crystalline Alq 3 matrix in which Mg is bound through one O and two C atoms of one Alq 3 with additional coordination to an O atom of a neighboring Alq 3 . 13,14 As noted by these authors, this proposed structure agrees with previously reported XPS shifts in the O and N 1s core levels for the Mg-Alq 3 interface.…”

Section: Introductionmentioning

confidence: 99%

Surface Raman Spectroscopy of the Interface of Tris-(8-hydroxyquinoline) Aluminum with Mg

Davis

Pemberton

2009

J. Am. Chem. Soc.

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Surface Raman spectroscopy in ultrahigh vacuum is used to interrogate interfaces formed between tris-(8-hydroxyquinoline) aluminum (Alq(3)) and vapor-deposited Mg. The Raman spectral results for deposition of Mg mass thicknesses between 5 and 20 A indicate formation of a complex interfacial region composed primarily of Mg-Alq(3) adducts and small-grained amorphous or nanocrystalline graphite, the presence of which may have a significant effect on the electronic properties of this metal-organic interface. The observed shifts in nu(ring), nu(C-N), nu(Al-N), and nu(Al-O) modes along with the appearance of nu(Mg-C) and nu(Mg-O) modes suggest a structure for the Mg-Alq(3) adduct in which Mg is bound to the O and C atoms of Alq(3). In addition, several intense, broad modes are observed that are consistent with partial graphitization of the Alq(3) film.

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“…This conclusion was supported by theoretical considerations of overlaps and ionization potentials [46]. On the other hand, a spectroscopic study [47] indicated a covalent bonding even if claims were made [48] that the spectroscopic results could be interpreted in terms of ionic bonding. Semiempirical MO calculations ( C N D O /~) gave support to the covalent bonding model [43].…”

Section: Bonding and Structure In Some Metallocenesmentioning

confidence: 83%

On the interplay between theory and experiment in molecular structure problems: Some case studies

Skancke

1984

Int J of Quantum Chemistry

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Some brief, general comments on the concept of molecular structure will be given. Some important points connected to the use of models in the interpretation of molecular structures will also be mentioned. The main theme in one part of the presentation will be the cooperative efforts made by experimentalists (mainly spectroscopists) and theoreticians (computational chemists) in order to measure, predict, and analyze the perturbations on the cyclopropane ring by different substituents.The aim is to demonstrate that ab initio calculations of a certain quality can constitute an important support for experimental studies in that they are able to discriminate between different models that otherwise are equally probable. The second part of the presentation will be concerned with a class of molecules that gives both experimental structural chemists and computational chemists a great challenge, namely, the metallocenes. A discussion of some of the grave discrepancies between theory and experiment regarding their geometry wil1 be given.

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Vibrational spectra and structure of bis(cyclopentadienyl)magnesium

Cited by 28 publications

References 15 publications

Gas-Phase Reactivity of (C₅H₅Mg)⁺Complexes: An Experimental and Theoretical Study

Gas-Phase Reactivity of (C₅H₅Mg)⁺Complexes: An Experimental and Theoretical Study

Surface Raman Spectroscopy of the Interface of Tris-(8-hydroxyquinoline) Aluminum with Mg

On the interplay between theory and experiment in molecular structure problems: Some case studies

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Vibrational spectra and structure of bis(cyclopentadienyl)magnesium

Cited by 28 publications

References 15 publications

Gas-Phase Reactivity of (C5H5Mg)+Complexes: An Experimental and Theoretical Study

Gas-Phase Reactivity of (C5H5Mg)+Complexes: An Experimental and Theoretical Study

Surface Raman Spectroscopy of the Interface of Tris-(8-hydroxyquinoline) Aluminum with Mg

On the interplay between theory and experiment in molecular structure problems: Some case studies

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Gas-Phase Reactivity of (C₅H₅Mg)⁺Complexes: An Experimental and Theoretical Study

Gas-Phase Reactivity of (C₅H₅Mg)⁺Complexes: An Experimental and Theoretical Study