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Title: Theoretical Study of NCO and RCCH (R = H, CH3, F, Cl, CN) [3 + 2] Cycloaddition Reactions
Journal: J. Phys. Chem. A
Volume: 107
Page(s): 7643 - 7649
Year: 2003
Reference type: Journal article
Squib: 2003CHE/HO7643-7649
Reaction:
HCCCl + NCO → Products
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
The authors report a theoretical study of the radical [3 + 2] cycloaddition reaction of NCO + RCCH, with R= H, CH3, F, Cl, and CN. The calculations suggest a two step mechanism of addition of the nitrogen end of the NCO radical followed by cyclyzation of the intermediate. Calculated structural parameters and energetics of the intermediates are reported.
No rate data are reported.
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