问题解决了，呵呵，非常感谢！
The calculations indicate that the 1,4-dioxane + Br reaction proceeds in an overall endothermic addition-elimination mechanism via a number of intermediates. The rate-determining step is a chair-to-boat conformational change of the Br-dioxane adduct. The calculated rate coefficients, given by k(1...
Although the symmetry breaking cannot be seen in the IFCCt f p∆rqu, it can be seen in the IFCCt f p∆θqu for the nitrogen in range of angles between ∆θ " (50, ´50) (Figure 3a'). On the other hand, the SB has not been observed for the ∆ p∆θq = ∆θB...