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Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants

In: High Performance Computing in Science and Engineering ’99

Author

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  • Guntram Rauhut

    (Universität Stuttgart, Institut für Theoretische Chemie)

  • Frank Eckert

    (Universität Stuttgart, Institut für Theoretische Chemie)

Abstract

Quantum chemical calculations at the coupled-cluster level were used to investigate the reaction mechanism of the Boulton-Katritzky rearrangement and the ring chain tautomerism in benzofuroxans. The well known sensitivity of this molecular class to electron correlation effects could be overcome by the inclusion of triple excitations within the coupled-cluster approach. The computational results support experimental findings and reject a discussed intermediate in the Boulton-Katritzky rearrangement. The reactions of two prototype components were investigated, namely 4-nitrobenzofuroxan and 5-methyl-4-nitrobenzofuroxan.

Suggested Citation

  • Guntram Rauhut & Frank Eckert, 2000. "Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants," Springer Books, in: Egon Krause & Willi Jäger (ed.), High Performance Computing in Science and Engineering ’99, pages 183-193, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-59686-5_16
    DOI: 10.1007/978-3-642-59686-5_16
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