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À propos de : Inversion vs Retention of Configuration in Gas-Phase AmmoniumIon/Alcohol Reactions        

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  • Inversion vs Retention of Configuration in Gas-Phase AmmoniumIon/Alcohol Reactions
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  • The potential energy surface for gas-phase reactions of ammonium ion with alcohols was examinedby ab initio and DFT methods. Transition structures for inversion (SN2) and retention (SNF)mechanisms were located for 2-propanol and exo-2-norbornanol. The SNF (retention) process wasfound to be 6−8 kcal/mol higher in energy than the inversion SN2 counterpart for the 2-propanolsystem. The retention process in the 2-exo-norbornanol/ammonium ion system was favored by 1.3kcal/mol.
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