科研之友
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摘要
Ab initio and DFT calculations predict that the reduction of the acetyl radical with borohydride proceeds via hydride attack to afford the ketyl radical; the energy bather for the hydride transfer was calculated to be 54.5 kJ mol(-1) at the CCSD(T)/aug-cc-pVDZ//BHandHLYP/aug-cc-pVDZ level of theory. The DFT calculations also indicated that the hydroxymethylation of iodocyclohexane with CO in the presence of borohydride would proceed smoothly.
- 出版日期2014-7-5
