Why 6-methylpentacene deconjugates but avoids the thermally allowed unimolecular mechanism

Organic Letters

Volumn 8, Issue 21, 2006, Pages 4915-4918

  Norton, Joseph E ^a   Northrop, Brian H ^a   Nuckolls, Colin ^b   Houk, K N ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b Howard Hughes Medical Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33750285474     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol062012g     Document Type: Article

References (35)

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18. NMR data consistent with the formation of dimers support our predictions that the mechanism occurs intermolecularly. Full details will be reported in due course.
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24. All calculations were carried out using the Gaussian 03 program (Frisch, M. J. et al., Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford CT, 2004. Full ref listed in Supporting Information). Geometries were optimized using the hybrid density functional B3LYP with the 6-31G(d) basis set and, in specified cases, B3LYP/6-311+G(d,p). For a detailed description of the computational procedure, see Supporting Information.
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