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首页> 外文期刊>Theoretical Chemistry Accounts >A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion
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A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion

机译：L-组氨酸两性离子的结构和振动吸收，振动圆二色性，拉曼和拉曼光学活性谱的理论和实验研究相结合

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摘要

A combined theoretical and experimental study of the vibrational absorption (VA)/IR, vibrational circular dichroism (VCD), Raman and Raman optical activity (ROA) spectra of l-histidine in aqueous solution has been undertaken to answer the questions (i) what are the species present and (ii) which conformers of the species are present under various experimental conditions. The VA spectra of l-histidine have been measured in aqueous solution and the spectral bands which can be used to identify both species (cation, zwitterion, anion) and conformer of the species have been identified and subsequently used to identify the species (zwitterion) and conformer (gauche minus minus, gauche minus plus for the side chain dihedral angles) present in solution at pH 7.6. The VCD spectral intensities have been used subsequently in combination with further theoretical studies to confirm the conclusions that have been arrived at by only analyzing the VA/IR spectra. Finally a comparison of measured Raman and ROA spectra of l-histidine with Raman and ROA spectral simulations for the conformers and species derived from the combined VA/IR and VCD experimental and theoretical work is presented as a validation of the conclusions arrived at from VA/IR and VCD spectroscopy. The combination of VA/IR and VCD with Raman and ROA is clearly superior and both sets of experiments should be performed.
机译：对水溶液中L-组氨酸的振动吸收（VA）/ IR，振动圆二色性（VCD），拉曼光谱和拉曼光学活性（ROA）光谱进行了理论和实验相结合的研究，以回答问题（i） （ii）在各种实验条件下均存在该物种的构象异构体。已经在水溶液中测量了l-组氨酸的VA光谱，并鉴定了可用于识别物种（阳离子，两性离子，阴离子）和构象异构体的光谱带，随后用于识别物种（两性离子）溶液中存在的构象和构象异构体（gauche减负，gauche减负对侧链二面角加）。 VCD光谱强度随后与进一步的理论研究结合使用，以仅通过分析VA / IR光谱来确认得出的结论。最后，对由组氨酸和物种从VA / IR和VCD结合的实验和理论工作得出的构象物和物种的拉曼光谱和ROA光谱模拟结果进行了比较，比较了组氨酸的拉曼光谱和ROA光谱，以验证VA / IR得出的结论。红外和VCD光谱。 VA / IR和VCD与拉曼和ROA的结合显然是优越的，应该进行两组实验。

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  • 来源
    《Theoretical Chemistry Accounts》 |2008年第3期|155-176|共22页
  • 作者

    E. Deplazes; W. van Bronswijk; F. Zhu; L. D. Barron; S. Ma; L. A. Nafie; K. J. Jalkanen;

  • 作者单位

    Nanochemistry Research Institute Department of Applied Chemistry Curtin University of Technology P.O. Box U1987 Perth WA 6845 Australia;

    Nanochemistry Research Institute Department of Applied Chemistry Curtin University of Technology P.O. Box U1987 Perth WA 6845 Australia;

    Department of Chemistry University of Glasgow Glasgow G12 8QQ Scotland;

    Department of Chemistry University of Glasgow Glasgow G12 8QQ Scotland;

    Department of Chemistry Syracuse University Syracuse NY 13244-4100 USA;

    Department of Chemistry Syracuse University Syracuse NY 13244-4100 USA;

    Nanochemistry Research Institute Department of Applied Chemistry Curtin University of Technology P.O. Box U1987 Perth WA 6845 Australia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    l-histidine; IR; Conformational analysis; Hydration; Zwitterion; VCD; Raman and ROA;

    机译：组氨酸;红外光谱;构象分析;水化;两性离子;VCD;拉曼和ROA;

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