Systematic Comparison of the Benzynes, Pyridynes, and Pyridynium Cations and Characterization of the Bergman Cyclization of Z-But-1-en-3-yn-1-yl Isonitrile to the Diradical 2,4-Pyridyne (ResearchIndex)

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Systematic Comparison of the Benzynes, Pyridynes, and Pyridynium Cations and Characterization of the Bergman Cyclization of Z-But-1-en-3-yn-1-yl Isonitrile to the Diradical 2,4-Pyridyne (1999) (Make Corrections)
Stefan L. Debbert, Christopher J. Cramer

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Abstract: . The geometries and relative energies of the singlet and triplet states of the 3 didehydrobenzenes (benzynes), 6 didehydropyridines (pyridynes), and 6 didehydropyridinium (pyridynium) cations are compared at the density functional, multiconfigurational self-consistent-field, and coupled cluster levels of theory. The title Bergman cyclization, which produces a meta diradical, is characterized at the DFT level and compared to the analogous Bergman cyclizations generating all of the para... (Update)

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BibTeX entry: (Update)

@misc{ debbert-systematic,
  author = "Stefan L. Debbert and Christopher J. Cramer",
  title = "Systematic Comparison of the Benzynes, Pyridynes, and Pyridynium Cations
    and Characterization of the Bergman Cyclization of Z-But-1-en-3-yn-1-yl
    Isonitrile to the Diradical 2,4-Pyridyne",
  url = "citeseer.ist.psu.edu/debbert99systematic.html" }

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