郭騰予 第十二週作業
Find the transition state and calculate the barrier height for CH3F + F− → CH3F + F− with following model.
SN2 reaction
Method:
MP2/aug-cc-pVDZ
Model:Gas
| Gas phase | CH3F | F- | TS |
| EB.O.(hartree) | -139.41718 | -99.66595 | -239.08651 |
| Gibbs energy(hartree) | -139.39912 | -99.68011 | -239.07074 |
| ΔEB.O.(kcal/mol) | -2.1 |
| ΔG(kcal/mol) | 5.3 |
Model:Microsolvation
| Microsolvation | CH3F | F-_H2O | TS |
| EB.O.(hartree) | -139.41718 | -175.96960 | -315.37293 |
| Gibbs energy(hartree) | -139.39912 | -175.97017 | -315.34090 |
| ΔEB.O.(kcal/mol) | 8.7 |
| ΔG(kcal/mol) |
17.8 |
Model:Continuum Model
| Continuum model | CH3F | F- | TS |
| EB.O.(hartree) | -139.42076 | -99.79904 | -239.18795 |
| Gibbs energy(hartree) | -139.40382 | -99.81320 | -239.17378 |
| ΔEB.O.(kcal/mol) | 20.0 |
| ΔG(kcal/mol) | 27.1 |
Conclusion When we calculate in microsolvation and continuum models, the barrier height becomes larger.