Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418876 | Journal of Molecular Structure: THEOCHEM | 2007 | 5 Pages |
Abstract
A detailed computational study is performed on the radical-molecule reaction between the fluorine radical (F) and formylcyanide (HCOCN). At the CCSD//B3LYP/6-311Gââ level, the barrier of H-abstraction to provide (HFÂ +Â COCN) is 15.6Â kJ/mol. The barrier of the addition to form HCOCFN is 35.3Â kJ/mol. However, there is no barrier of the FCHOCN's formation. Subsequently, there are two highly competitive dissociation pathways for FCHOCN: one is the formation of the direct H-extrusion product HÂ +Â FCOCN, and the other is the formation of HÂ +Â FCOCN via the intermediate FCOHCN. Because of the influence of the strong electron acceptor-CN to the acyl, the addition-elimination is more competitive than the direct H-transfer, in contrast to previous expectation. The present results can be useful for future experimental investigation on the title reaction.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Shuai Feng, Chuan-Zhi Sun, Feng-Ling Liu,