An n ->pi* Interaction in Aspirin: Implications for Structure and Reactivity

[摘要]：Stereoelectronic effects modulate molecular structure, reactivity, and conformation. We find that the interaction between the ester and carboxyl moieties of aspirin has a previously unappreciated quantum mechanical character that arises from the delocalization of an electron pair (n) of a donor group into the antibonding orbital (pi*) of an acceptor group. This interaction affects the physicochemical attributes of aspirin and could have implications for its pharmacology.

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