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<p>Dimethyldichlorosilane, an essential monomer in organosilicon synthesis, is often referred to as the "industrial monosodium glutamate". Traditional direct synthesis methods generate substantial by-products compromising the purity of dimethyldichlorosilane products, while disproportionation reactions enable the conversion of these by-products into the target compound. The catalytic mechanisms governing dimethyldichlorosilane disproportionation over both the pristine ZSM-5(8&#xa0;T)@NH<sub>2</sub>-MIL-53(Al) framework and its AlCl<sub>3</sub>-functionalized derivative were computationally elucidated through M06-2X/def2-TZVP density functional theory (DFT) calculations, employing the Minnesota series hybrid functional protocol. Structural optimizations were performed on the molecular models followed by energy and vibrational frequency calculations. Comprehensive analytical methodologies encompassing bond order analysis, Electron Localization Function (ELF), Intrinsic Reaction Coordinate (IRC) tracking, and Localized Orbital Locator (LOL) revealed that the core–shell catalyst architecture incorporating Lewis acidic AlCl<sub>3</sub> exhibited significantly enhanced performance in the disproportionation reaction.</p>

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Mechanism of Disproportionation Preparation of Dimethyldichlorosilane by ZSM-5(8T)@NH2-MIL-53(Al) Core–Shell Catalyst

  • 期刊论文

  • 发表日期：

    2025年8月29日

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  • Wenyuan Xu,
  • Yuquan Wang,
  • Kehan Wu,
  • Linhong Bao,
  • Yu Xu,
  • Zhili Fang,
  • Wenling Zha,
  • Xi Chen,
  • Zejing Chen

摘要

Dimethyldichlorosilane, an essential monomer in organosilicon synthesis, is often referred to as the "industrial monosodium glutamate". Traditional direct synthesis methods generate substantial by-products compromising the purity of dimethyldichlorosilane products, while disproportionation reactions enable the conversion of these by-products into the target compound. The catalytic mechanisms governing dimethyldichlorosilane disproportionation over both the pristine ZSM-5(8 T)@NH2-MIL-53(Al) framework and its AlCl3-functionalized derivative were computationally elucidated through M06-2X/def2-TZVP density functional theory (DFT) calculations, employing the Minnesota series hybrid functional protocol. Structural optimizations were performed on the molecular models followed by energy and vibrational frequency calculations. Comprehensive analytical methodologies encompassing bond order analysis, Electron Localization Function (ELF), Intrinsic Reaction Coordinate (IRC) tracking, and Localized Orbital Locator (LOL) revealed that the core–shell catalyst architecture incorporating Lewis acidic AlCl3 exhibited significantly enhanced performance in the disproportionation reaction.