This paper provides an overview of recent progress on some fundamental questions in chemical reactivity. The following issues are emphasized: (1) the choice of electronic structure level for dynamics study; (2) Diels-Alder reactions; (3) combined molecular orbital/molecular mechanics methods; (4) solvent effects; (5) SN2 reactions; (6) dynamics simulations; (7) proton-transfer reactions; and (8) femtochemistry.
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - 1 Jan 1998|
- Chemical reactivity
- Diels-Alder reactions
- Proton-transfer reactions
- S 2 reactions N