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

Guntram Rauhut and Frank Eckert
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Guntram Rauhut: Universität Stuttgart, Institut für Theoretische Chemie
Frank Eckert: Universität Stuttgart, Institut für Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering ’99, 2000, pp 183-193 from Springer

Abstract: 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.

Keywords: Activation Barrier; High Performance Computing; Quantum Chemical Study; Minimum Energy Path; Electron Correlation Effect (search for similar items in EconPapers)
Date: 2000
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-59686-5_16

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DOI: 10.1007/978-3-642-59686-5_16

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