Quantumchemistry, NWI-MOL406, Computer exercises, week 4

Hartree-Fock calculation of an enediyne and para-benzyne biradical using NWCHEM

Bergman cyclization

Bergman cyclization - wikipedia

See P. M. Warner and G. B. Jones, J. Am. Chem. Soc., 123, 10322 (2001) (or local copy)

para-benzyne biradical

Correlation diagram for Bergman cyclization

Along the reaction path the symmetry of the system is C2V. In a correlation diagram we sort the MOs of reactants and products by energy, and connect them, such that MOs of the same symmetry do not cross. If an occupied MO of the reactant correlates with an unoccupied MO of the product the reaction is expected to have a high barrier.
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Last updated: 22-Nov-2022.