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Updated: Jul 8, 2026

Investigating Receptor-ligand Systems of the Cellulosome with AFM-based Single-molecule Force Spectroscopy
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使用ReaxFF反应力场对一个多聚二甲基西洛) 聚合物的热分解进行模拟

Kimberly Chenoweth1, Sam Cheung, Adri C T van Duin

  • 1Materials and Process Simulation Center, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USA.

Journal of the American Chemical Society
|May 12, 2005
PubMed
概括

扩展了ReaxFF的反应力场,以研究聚二甲基素 (PDMS) 的故障. 分子动力学模拟显示Si-C键裂变启动PDMS分解,甲作为主要产物,压力显著降低了分解速度.

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Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.