Myers-Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne: A theoretical REKS study

S. P. De Visser, M. Filatov, S. Shaik

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Spin-restricted ensemble-referenced Kohn-Sham (REKS) calculations have been performed on the cyclization process of hepta-1,2,4-triene-6-yne leading to a five-membered ring (Schmittel cyclization) or a six-membered ring (Myers-Saito process), both products being biradicals. Geometries compare well with density functional as well as ab initio calculations and experimental measurements from the literature. Relative energies and singlet-triplet gaps were studied and compared with BCCSD(T) calculations.
    Original languageEnglish
    Pages (from-to)1242-1245
    Number of pages3
    JournalPhysical Chemistry Chemical Physics
    Volume3
    Issue number7
    DOIs
    Publication statusPublished - 1 Apr 2001

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