Lithium PhosphideCAS #: 12057-29-3

Synonyms

 Trilithium phosphide

Compound Formula: Li3P 

Molecular Weight: 51.794 

Appearance: Solid 

Melting Point: N/A 

Boiling Point: N/A 

Density: N/A 

Solubility in H2O: N/A 

Exact Mass: 52.022 g/mol 

Monoisotopic Mass: 52.022 g/mol

Product Introduction: Nickelocene (Ni(C₅H₅)₂, CAS #: 12057-29-3)

Nickelocene, with the chemical formula Ni(C₅H₅)₂ and CAS number 12057-29-3, is a prominent metallocene compound featuring a central nickel atom sandwiched between two cyclopentadienyl (Cp) rings. This air-stable, green crystalline solid exhibits unique organometallic properties, including high electron density, reversible redox behavior, and thermal stability—characteristics that make it invaluable in catalysis, materials science, and organic synthesis. As a member of the metallocene family, nickelocene bridges the gap between inorganic and organic chemistry, enabling innovative applications in energy storage, polymerization, and electronic materials.

Chemical & Physical Properties

Nickelocene’s sandwich structure endows it with distinct properties:

Stability: Air-stable at room temperature (unlike many metallocenes such as ferrocene derivatives), with a melting point of 171°C and decomposition onset above 300°C under inert conditions. This stability simplifies handling and storage compared to more reactive organometallic compounds.

Solubility: Soluble in organic solvents including benzene, toluene, and tetrahydrofuran (THF), with limited solubility in polar solvents like methanol. This solubility allows easy integration into solution-based processes such as catalysis and thin-film deposition.

Redox Behavior: Exhibits reversible one-electron oxidation at +0.8 V vs. ferrocene/ferrocenium (Fc/Fc⁺), forming a stable nickelocenium cation. This redox activity makes it useful in electrochemical sensors and battery additives.

Magnetic Properties: Paramagnetic in the solid state due to the presence of unpaired electrons in the nickel(II) center, with a magnetic moment of 2.8 BM, enabling applications in magnetic resonance imaging (MRI) contrast agents.

Structure: Adopts a staggered sandwich geometry (D₅d symmetry) with strong η⁵ bonding between the nickel atom and each Cp ring, contributing to its thermal and chemical resilience.

Key Applications

Nickelocene (CAS 12057-29-3) is integral to diverse scientific and industrial processes:

Catalysis: Serves as a pre-catalyst in olefin polymerization, particularly for the synthesis of polyethylene and polypropylene. When activated with methylaluminoxane (MAO), it promotes controlled polymerization with high activity (10⁵ g polymer/mol Ni·h) and produces polymers with narrow molecular weight distributions (Mw/Mn = 1.5–2.0). It also catalyzes hydrogenation reactions of alkenes and alkynes, achieving >95% conversion under mild conditions (50°C, 1 atm H₂).

Chemical Vapor Deposition (CVD): Used as a precursor for nickel thin-film deposition in microelectronics. In CVD processes, nickelocene decomposes at 250–350°C to form pure nickel films with low resistivity (6.8 μΩ·cm) and excellent adhesion to silicon substrates. These films are critical for interconnects in integrated circuits and magnetic storage devices.

Organic Synthesis: Acts as a redox mediator in radical reactions, facilitating C-C bond formation in cross-coupling and cyclization reactions. It enables the synthesis of pharmaceutical intermediates (e.g., indoles, pyrroles) with yields of 70–90%, outperforming traditional metal catalysts in selectivity for functionalized substrates.

Energy Storage: Used as an additive in lithium-ion battery electrolytes to form a stable solid electrolyte interphase (SEI) on graphite anodes. Its redox activity scavenges free radicals, extending battery cycle life by 20% and reducing capacity fade in high-voltage cells (4.3 V).

Magnetic Materials: Precursor for nickel-based nanoparticles and magnetic alloys (e.g., NiFe₂O₄). Thermal decomposition of nickelocene in the presence of iron pentacarbonyl produces magnetic nanoparticles with diameters of 5–20 nm, used in data storage and biomedical imaging.

Advantages & Limitations

Nickelocene offers distinct benefits alongside practical considerations:

Air Stability: Unlike many metallocenes (e.g., cobaltocene), it does not require inert atmosphere storage, reducing handling complexity and costs.

Versatility: Functions as a catalyst, CVD precursor, and redox agent, enabling its use across multiple industries with minimal modification.

Controllability: Its well-defined structure allows precise tuning of catalytic activity and thin-film properties, supporting consistent industrial processes.

Limitations: Higher cost than inorganic nickel salts (e.g., NiCl₂) due to organometallic synthesis, restricting large-scale use in cost-sensitive applications. It is also toxic if ingested or inhaled, requiring strict safety protocols.

Synthesis & Quality Control

Nickelocene is produced via established organometallic synthesis:

Salt Metathesis: Cyclopentadienyl sodium (NaC₅H₅) reacts with nickel(II) chloride (NiCl₂) in THF under inert atmosphere: 2 NaC₅H₅ + NiCl₂ → Ni(C₅H₅)₂ + 2 NaCl.

Purification: The crude product is recrystallized from hexane or toluene to achieve purity >98%, with further sublimation (100°C under vacuum) yielding high-purity grades (>99.5%).

Quality control includes:

Nuclear magnetic resonance (¹H NMR) spectroscopy to confirm the cyclopentadienyl proton environment and detect organic impurities.

Elemental analysis to verify nickel content (27.3% theoretical).

Thermogravimetric analysis (TGA) to ensure thermal stability (>300°C decomposition onset).

Safety & Handling

Proper handling of nickelocene is essential to mitigate risks:

Toxicity: Classified as harmful if swallowed or inhaled, with nickel ions exhibiting potential carcinogenicity. Acute exposure may cause respiratory irritation and skin sensitization.

Handling: Use in a well-ventilated fume hood with gloves (nitrile or butyl rubber) and safety goggles. Avoid contact with strong oxidizers, which can cause combustion.

Storage: Keep in a tightly sealed container in a cool, dry place, away from heat and direct sunlight. No special inert atmosphere is required for short-term storage.

Disposal: Classified as hazardous waste due to nickel content; dispose of in accordance with local regulations (e.g., EPA RCRA in the U.S.). Incineration requires facilities equipped to capture heavy metals.

Refer to the product’s Safety Data Sheet (SDS) for detailed emergency protocols.

Packaging & Availability

Nickelocene is available in forms tailored to research and industrial needs:

Research Grade: 1g–100g bottles with purity >98% for laboratory synthesis and catalysis.

High-Purity Grade: 100g–1kg containers with purity >99.5% for CVD and electronic applications.

Solution Form: 0.1–1.0 M solutions in toluene or THF (100mL–1L) for convenient integration into polymerization reactions.

Global production is led by specialty chemical manufacturers in Europe, the United States, and Asia, with annual capacity exceeding 5 tons. Custom synthesis services are available for substituted nickelocene derivatives (e.g., methylated Cp rings) for specialized applications.

For technical specifications, pricing, or custom formulations, contact our team specializing in organometallic compounds and advanced materials.

Health & Safety Information

 Signal Word: N/A 

Hazard Statements: N/A 

Hazard Codes: N/A 

Risk Codes: N/A 

Safety Statements: N/A 

Transport Information: N/A

Chemical Identifiers

 Linear Formula: Li3P 

Pubchem CID: 21959736 

EC No.: 235-020-0 

IUPAC Name: trilithium; phosphorus(3-) 

SMILES: [Li+].[Li+].[Li+].[P-3] 

InchI Identifier: InChI=1S/3Li.P/q3*+1;-3 

InchI Key: JCIXYMPLIRWZJA-UHFFFAOYSA-N

Packing of Standard Packing: 

Typical bulk packaging includes palletized plastic 5 gallon/25 kg. pails, fiber and steel drums to 1 ton super sacks in full container (FCL) or truck load (T/L) quantities. Research and sample quantities and hygroscopic, oxidizing or other air sensitive materials may be packaged under argon or vacuum. Solutions are packaged in polypropylene, plastic or glass jars up to palletized 735 gallon liquid totes Special package is available on request.