Ontology highlight
ABSTRACT:
SUBMITTER: Wu CH
PROVIDER: S-EPMC6789556 | biostudies-literature | 2019 Oct
REPOSITORIES: biostudies-literature
Wu Chia-Hua CH Karas Lucas José LJ Ottosson Henrik H Wu Judy I-Chia JI
Proceedings of the National Academy of Sciences of the United States of America 20190925 41
Baird's rule explains why and when excited-state proton transfer (ESPT) reactions happen in organic compounds. Bifunctional compounds that are [4<i>n</i> + 2] π-aromatic in the ground state, become [4<i>n</i> + 2] π-antiaromatic in the first <sup>1</sup>ππ* states, and proton transfer (either inter- or intramolecularly) helps relieve excited-state antiaromaticity. Computed nucleus-independent chemical shifts (NICS) for several ESPT examples (including excited-state intramolecular proton transfer ...[more]