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Updated: Jun 10, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

量子化学計算とNMR実験を組み合わせることで,固体状態での構造の割り当て:柱状ヘクサベンゾコロネン誘導体

C Ochsenfeld1, S P Brown, I Schnell

  • 1Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.

Journal of the American Chemical Society
|July 18, 2001
PubMed
まとめ

この研究は,実験データと理論データを組み合わせた新しい量子化学的アプローチを導入し,固体分子構造を決定します. プロトン核磁気共鳴 (NMR) の化学的シフトを分析することによって,研究者は分子組の分子間配列を正確にマップすることができます.

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Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

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¹H NMR: Complex Splitting

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NMR Spectroscopy of Aromatic Compounds

Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range. Consider...
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NMR Spectroscopy of Benzene Derivatives

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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

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Mass Spectrum: Interpretation

An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...