l-Stercobilin-HCl and d-Urobilin-HCl. Analysis of Their Chiroptical and Conformational Properties by VCD, ECD, and CPL Experiments and MD and DFT Calculations,The Journal of Physical Chemistry B

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l-Stercobilin-HCl and d-Urobilin-HCl. Analysis of Their Chiroptical and Conformational Properties by VCD, ECD, and CPL Experiments and MD and DFT Calculations
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-12-17 , DOI: 10.1021/acs.jpcb.8b07954
Simone Ghidinelli ₁ , Sergio Abbate ₁ , Stefan E. Boiadjiev ₂ , David A. Lightner ₃ , Giovanna Longhi ₁

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Vibrational circular dichroism (CD) and IR spectra of dichloromethane solutions of l-stercobilin and d-urobilin hydrochlorides have been recorded in the mid-IR region. The spectra are best interpreted by combining molecular dynamics calculations and density functional theory (DFT) calculations within the quantum mechanics/molecular mechanics ONIOM-type framework, and the combined predicted results are better and more informative than the more standard analysis provided by DFT calculations. The same approach also sheds light on the Cotton effect sign inversion of room temperature versus low-temperature electronic CD spectra of the same compounds in methanol–glycerol solution. Finally, circularly polarized luminescence spectra for l-stercobilin in chloroform solution provide information on the excited-state geometry of this molecule.

中文翻译：

1 -Stercobilin-HCl和d-尿胆素-HCl。通过VCD，ECD和CPL实验以及MD和DFT计算分析其手性和构象性质

在中红外区已记录了1-固可比林和d-尿嘧啶盐酸盐的二氯甲烷溶液的振动圆二色性（CD）和红外光谱。最好通过在量子力学/分子力学ONIOM型框架内结合分子动力学计算和密度泛函理论（DFT）计算来最好地解释光谱，并且结合的预测结果比DFT计算提供的更标准的分析更好，更有用。相同的方法也阐明了相同化合物在甲醇-甘油溶液中的棉花效应信号在室温下与低温电子CD谱的反演。最后，l的圆偏振发光光谱氯仿溶液中的β-固比林可提供有关该分子的激发态几何形状的信息。

更新日期：2018-12-18

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