摘要
The formations of CHFO, 1Ob>2b>, Ob>3b> and 3Ob>2b> in CHb>2b>FOb>2b> + HOb>2b> and CHb>2b>FOb>2b> + HOb>2b>鈰匟b>2b>O reaction are studied by employing the quantum chemical calculations with B3LYP and CCSD(T) theoretical methods, canonical variational transition (CVT) state theory with small curvature tunneling (SCT) correction. The calculated results show that the formations of CHFO and 3Ob>2b> are main products in the naked reaction of CHb>2b>FOb>2b> + HOb>2b>. When water is added, the formations of CHFO and Ob>3b> are main products in CHb>2b>FOb>2b> + HOb>2b>鈰匟b>2b>O reaction. Moreover, the calculated rate constants for the title reaction without and with a water molecule show that, although the single water molecule plays a positive catalytic effect on enhancing the rate for CHFO and Ob>3b> formation, in humid conditions the effective rate of CHb>2b>FOb>2b> + HOb>2b> reaction will changes little with respect to dry conditions.