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Volumn 4, Issue 16, 2002, Pages 2779-2782

Extension of the J-based configuration analysis to multiple conformer equilibria: An application to sapinofuranone A

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL FACTOR; FURAN DERIVATIVE; SAPINOFURANONE A;

EID: 0037043503     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol026310z     Document Type: Article
Times cited : (40)

References (26)
  • 12
    • 0042004754 scopus 로고    scopus 로고
    • note
    • CH of about -3 Hz, which in other systems may be regarded as a medium/ small coupling, in this particular context has to be considered as a medium/ large J value.
  • 17
    • 0041503653 scopus 로고    scopus 로고
    • Accelerys Inc. (US, U.K.), 9685 Scranton Rd., San Diego, CA 92121-3752
    • Accelerys Inc. (US, U.K.), 9685 Scranton Rd., San Diego, CA 92121-3752.
  • 18
    • 0042004675 scopus 로고    scopus 로고
    • Prentice Hall, Upper Saddle River, NJ, Chapter 8
    • Levine, I. N. Quantum Chemistry, 5th ed.; Prentice Hall, Upper Saddle River, NJ, 2000; Chapter 8.
    • Quantum Chemistry, 5th Ed. , pp. 2000
    • Levine, I.N.1
  • 20
    • 0042505372 scopus 로고    scopus 로고
    • note
    • The absolute HF energies provided for each conformer by ab initio calculations were used to calculate Boltzmann weighting factors at 298.15 K. Test calculations showed that the contribution of entropic terms (estimated by computing molecular frequencies) to Gibbs free energies may be neglected without affecting the final results to any significant degree.
  • 24
    • 0042004674 scopus 로고    scopus 로고
    • note
    • 22, 23
  • 25
    • 0042004673 scopus 로고    scopus 로고
    • note
    • xi values, their average J values, and experimental J are reported in Tables 2 and 3.
  • 26
    • 0041503651 scopus 로고    scopus 로고
    • note
    • Unfortunately, the limited amount of sapinofuranone B currently available (0.5 mg) did not allow us to obtain the full set of heteronuclear J couplings for this compound also. This prevented us from comparing its experimental data with the theoretical J values derived for the diastereomer Y.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.