The Mechanism of CX (X=F, Cl, Br, and I) Bond Activation in CX 4  by a Stabilized Dialkylsilylene | Zendy

Chen ChiHui | Zendy; Su MingDer | Zendy

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The Mechanism of CX (X=F, Cl, Br, and I) Bond Activation in CX 4 by a Stabilized Dialkylsilylene

Author(s) -

Chen ChiHui,

Su MingDer

Publication year - 2007

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.200601736

Subject(s) - halogen , chemistry , reactivity (psychology) , density functional theory , abstraction , steric effects , atom (system on chip) , computational chemistry , kinetic energy , stereochemistry , organic chemistry , physics , medicine , philosophy , alkyl , alternative medicine , epistemology , pathology , computer science , embedded system , quantum mechanics

The potential‐energy surfaces for the abstraction and insertion reactions of dialkylsilylene with carbon tetrahalides (CX 4 ) have been characterized in detail using density functional theory (B3LYP), including zero‐point corrections. Four CX 4 species, CF 4 , CCl 4 , CBr 4 , and CI 4 , were chosen as model reactants. The theoretical investigations described herein suggest that of the three possible reaction paths, the one‐halogen‐atom abstraction (X abstraction), the one‐CX 3 ‐group abstraction (CX 3 abstraction), and the insertion reaction, the X‐abstraction reaction is the most favorable, with a very low activation energy. However, the insertion reaction can lead to the thermodynamically stable products. Moreover, for a given stable dialkylsilylene, the chemical reactivity has been found to increase in the order CF 4 ≪CCl 4

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