Determination of Absolute Configurations for Organic Compounds via ECD Spectra Simulation on PCs

DOI

Bibliographic Information

Other Title
  • パソコンでできるECDスペクトルシミュレーションによる有機化合物の絶対配置決定

Abstract

<p>Electronic circular dichroic (ECD) spectra have been useful for determining absolute configurations of natural organic products. The ECD related methods are very sensitive and have advantages especially when neither X-ray nor NMR techniques are applicable. Conventionally, ECD spectra have been utilized to mainly via empirical methods such as dibenzoate or octant rules, but when we face on compounds with conformational ambiguity, the availability of empirical methods would typically get restricted. For these years, with the help of both computer and software developments, we have been able to apply ECD simulation to such compounds, as spectra simulations at high approximation levels have become available even on PCs. A typical procedure of ECD spectra simulation includes (1) thorough conformational search, (2) selection of relevant stable conformers at higher approximation level, and (3) calculation of rotational strengths for dominant stable conformers. In this study, our successful examples of determining absolute configurations of natural organic compounds by ECD spectra simulation on PCs will be presented in detail.</p>

Journal

Details 詳細情報について

  • CRID
    1390001288045056384
  • NII Article ID
    130007399595
  • DOI
    10.24496/tennenyuki.56.0_poster65
  • ISSN
    24331856
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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