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- Title
The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones<sup>1</sup>.
- Authors
Larkin, Susan M.; Vreven, Thom; Bearpark, Michael J.; Morokuma, Keiji
- Abstract
We investigate the performance of Our own N-layered Integratedmolecular Orbital and molecular Mechanics (ONIOM) hybrid computational method applied to Diels–Alder reactions of bromo-2(H)-pyran-2-ones, combining the B3LYP/6–31G(d) method with a variety of low-level methods. We show that ONIOM is able to reproduce full B3LYP calculations, including the prediction of the stereoselectivity, which requires accurate potentials. We focus on the various ways in which the performance and potential errors of ONIOM can be analyzed, and show that the best method combination depends on the property one is interested in.
- Subjects
ONIUM ions; QUANTUM theory; HETEROCYCLIC compounds; RING formation (Chemistry); CHEMICAL reactions; CYCLOPOLYMERIZATION
- Publication
Canadian Journal of Chemistry, 2009, Vol 87, Issue 7, p872
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/V09-027