摘要
A microscopic mechanism for the reaction of O- with CH3F has been studied using density functional theory. The complexes and the transition states of possible main pathways: the F- + CH3O, OH- + CH2F, and CHF- + H2O product channels, were calculated at the B3LYP/6-31 + G** and B3LYP/aug-cc-pVTZ levels. The F- + CH3O product channel contained two complexes and one transition state exhibiting C, symmetry, while the OH- + CH2F product channel contained three complexes and two transition states exhibiting C-s symmetry, and two complexes and one transition state with C, symmetry were obtained for the CHF- + H2O product channel. We have confirmed that there are no reaction barriers for all the reaction channels. The effect of H substitution on the reaction of O- with CHxF4-x (x = 0 - 3) can be explained in terms of the dipole moment of each molecule.
- 出版日期2003-9-5