[Cp2Zr(CH3)(CH4)](+)

What is [Cp2Zr(CH3)(CH4)](+)

**[Cp2Zr(CH3)(CH4)]+** is a cationic zirconocene complex featuring a unique methane adduct, where a methane molecule is weakly coordinated to the zirconium center alongside a methyl ligand. This highly reactive species is of significant interest in organometallic chemistry and catalysis, particularly in C–H bond activation and functionalization studies. The complex exemplifies the ability of early transition metals to stabilize and interact with small alkanes, offering insights into potential hydrocarbon conversion processes. Its formation and reactivity provide valuable mechanistic understanding of σ-complexes and their role in catalytic cycles. [Cp2Zr(CH3)(CH4)]+ serves as a model system for exploring methane activation, a key challenge in sustainable chemistry and energy applications.

Preparation Process: The preparation of [Cp₂Zr(CH₃)(CH₄)]⁺ involves the following steps: 1. **Synthesis of Cp₂Zr(CH₃)₂**: React Cp₂ZrCl₂ with methyllithium (CH₃Li) in ether at low temperature (−78 °C) to yield Cp₂Zr(CH₃)₂. 2. **Protonation with Strong Acid**: Treat Cp₂Zr(CH₃)₂ with a superacid (e.g., HBF₄ or [H(OEt₂)₂][BArF₄]) in a non-coordinating solvent (e.g., CH₂Cl₂) at −30 °C to form [Cp₂Zr(CH₃)]⁺. 3. **Methane Coordination**: Introduce methane (CH₄) gas into the reaction mixture under cold conditions (−78 °C), allowing CH₄ to coordinate weakly to the electrophilic Zr center, yielding [Cp₂Zr(CH₃)(CH₄)]⁺. The product is stabilized at low temperatures.

Usage Scenarios: The compound [Cp2Zr(CH3)(CH4)](+) is a cationic zirconocene complex with potential applications in organometallic chemistry and catalysis. It can serve as a model system for studying σ-complexes, where methane (CH4) coordinates to the zirconium center, offering insights into C–H bond activation mechanisms. This complex may also act as an intermediate in methane functionalization processes, aiding in the development of catalysts for converting methane into more valuable chemicals. Additionally, it can be used to explore ligand exchange reactions and the stability of transition metal-alkane adducts, contributing to advancements in hydrocarbon activation and sustainable chemistry.

[Cp2Zr(CH3)(CH4)](+) Basic Info

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