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

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

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EID: 33750285474     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol062012g     Document Type: Article
Times cited : (18)

References (35)
  • 18
    • 33750303289 scopus 로고    scopus 로고
    • note
    • NMR data consistent with the formation of dimers support our predictions that the mechanism occurs intermolecularly. Full details will be reported in due course.
  • 24
    • 15744375697 scopus 로고    scopus 로고
    • Gaussian, Inc.: Wallingford CT
    • 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.
    • (2004) Gaussian 03, Revision C.02
    • Frisch, M.J.1
  • 25
    • 33750288260 scopus 로고    scopus 로고
    • note
    • A hindered rotor approximation for rotation of the methyl group in 2 was applied for thermal corrections and entropy calculations. However, it is suspected that strong coupling between rotation of the methyl group and other skeletal vibrations leads to overcorrection of the partition function and, in turn, entropy and free energy. Consequently, the relative energies of 2 do not contain hindered rotor approximations. For a detailed description of the hindered rotor analysis, see Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.