Cas no 312739-90-5 (Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct)

Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct is an organometallic compound featuring a barium center coordinated by two pentamethylcyclopentadienyl (Cp) ligands and stabilized by a 1,2-dimethoxyethane (DME) solvent molecule. This adduct is notable for its enhanced solubility in organic solvents compared to non-adducted barium precursors, facilitating its use in synthetic applications. The Cp ligands provide steric protection, improving thermal stability and handling under inert conditions. The DME adduct further enhances reactivity control, making it a valuable precursor for barium-containing thin films in chemical vapor deposition (CVD) and atomic layer deposition (ALD) processes. Its well-defined structure ensures consistent performance in advanced material synthesis.
Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct structure
312739-90-5 structure
Product Name:Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct
CAS No:312739-90-5
MF:C24H40BaO2
MW:497.900203704834
MDL:MFCD02684523
CID:92705
PubChem ID:90472040
Update Time:2025-11-01

Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct Chemical and Physical Properties

Names and Identifiers

    • Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct
    • BIS(PENTAMETHYLCYCLOPENTADIENYL)BARIUM
    • BIS(PENTAMETHYLCYCLOPENTADIENYL)BARIUM D
    • MFCD02684523
    • 312739-90-5
    • MDL: MFCD02684523
    • Inchi: 1S/2C10H15.C4H10O2.Ba/c2*1-6-7(2)9(4)10(5)8(6)3;1-5-3-4-6-2;/h2*1-5H3;3-4H2,1-2H3;
    • InChI Key: DZXDVUMISXFTCZ-UHFFFAOYSA-N
    • SMILES: C1(C)(C(C)=C(C)C(C)=C1C)[Ba]C1(C)C(C)=C(C)C(C)=C1C.C(OC)COC

Computed Properties

  • Exact Mass: 498.20800
  • Monoisotopic Mass: 408.14
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 3
  • Complexity: 484
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 0A^2

Experimental Properties

  • Color/Form: Odourless powder
  • Density: Not available
  • Melting Point: Not available
  • Boiling Point: Not available
  • Flash Point: 120?°F
  • PSA: 18.46000
  • LogP: 7.08060
  • Solubility: Not determined
  • Vapor Pressure: Not available

Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct Security Information

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Additional information on Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct

Introduction to Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct (CAS No. 312739-90-5)

Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct, a compound with the chemical formula Ba(C5H9)2·(C4H10O2), is a highly specialized organometallic complex that has garnered significant attention in the field of advanced materials and catalysis. This compound, identified by its CAS number 312739-90-5, is particularly notable for its unique electronic properties and its potential applications in various industrial and academic research settings.

The structure of Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct consists of a barium center coordinated to two pentamethylcyclopentadienyl (PMCP) ligands, which are stabilized by a bidentate chelating effect. The 1,2-dimethoxyethane (DME) adduct serves as a solvent and ligand, enhancing the solubility and reactivity of the complex. This unique architecture makes it an excellent candidate for applications in organic synthesis, polymer chemistry, and as a catalyst in various chemical transformations.

In recent years, there has been a growing interest in the use of organometallic compounds like Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct in the development of novel materials. The compound's ability to facilitate cross-coupling reactions, such as Suzuki-Miyaura and Negishi couplings, has made it a valuable tool in pharmaceutical synthesis. These reactions are crucial for the construction of complex organic molecules, including many drug candidates that are currently under investigation.

The electronic properties of Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct have also been extensively studied. The PMCP ligands contribute to the compound's high oxidative stability and its ability to act as a potent electron donor. This characteristic has opened up possibilities for its use in organic light-emitting diodes (OLEDs), photovoltaic cells, and other electronic devices where efficient charge transfer is essential.

Recent research has demonstrated the compound's efficacy in promoting polymerization reactions. Specifically, it has been found to enhance the polymerization of certain monomers under mild conditions, leading to polymers with tailored properties. This application is particularly relevant in the development of advanced materials for use in coatings, adhesives, and specialty plastics.

The versatility of Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct is further highlighted by its role as a precursor in the synthesis of more complex organometallic species. For instance, it can be used to generate other barium complexes that exhibit different reactivities and selectivities. These derivatives have potential applications in fine chemical synthesis and in the preparation of functional materials.

In summary, Bis(pentamethylcyclopentadienyl)barium 1,2-dimethoxyethane adduct (CAS No. 312739-90-5) is a multifaceted compound with significant implications in both academic research and industrial applications. Its unique structure and reactivity make it an invaluable tool for chemists working in organometallic chemistry, catalysis, and materials science. As research continues to uncover new applications for this compound, its importance is likely to grow even further.

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