W12
| •Find the transition state and calculate the barrier height for CH3F + F− → CH3F + F− with following model. |
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Model: |
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Method: |
| Gas phase | CH3F | F- | TS | |||
| Energy(hartree) | -139.41718 | -99.66595 | -239.08651 | ΔEnergy(kcal/mol) | -2.1 | |
| Microsolvation | CH3F | F-_H2O | TS | |||
| Energy(hartree) | -139.41718 | -175.96960 | -315.37293 | ΔEnergy(kcal/mol) | 8.7 | |
| Continuum model | CH3F | F- | TS | |||
| Energy(hartree) | -139.42076 | -99.79904 | -239.18795 | ΔEnergy(kcal/mol) | 20.0 |
Conclusion : The solvation effect has rasied barrier height, that cause reaction hard to react