研究目的
Investigating the chiroptical and conformational properties of l-stercobilin-HCl and d-urobilin-HCl through VCD, ECD, CPL experiments and MD, DFT calculations.
研究成果
The study successfully interpreted the VCD and IR spectra of l-stercobilin and d-urobilin hydrochlorides using a combination of MD simulations and DFT calculations. The approach provided insights into the conformational properties of these molecules and the inversion of the Cotton effect in their ECD spectra at different temperatures. CPL spectra offered additional information on the excited state geometry of l-stercobilin.
研究不足
The study is limited by the computational resources required for MD simulations and DFT calculations, as well as the complexity of interpreting VCD and ECD spectra for molecules with many degrees of freedom.
1：Experimental Design and Method Selection:
VCD and IR spectra were recorded for dichloromethane solutions of l-stercobilin and d-urobilin hydrochlorides. MD simulations and DFT calculations within the QM/MM ONIOM-type framework were employed for interpretation.
2：Sample Selection and Data Sources:
Samples of d-urobilin hydrochloride and l-stercobilin hydrochloride were used.
3：List of Experimental Equipment and Materials:
Jasco 815SE CD apparatus for UV absorption and ECD measurements, JASCO FVS6000 FTIR spectrometer equipped with a VCD module for VCD spectra, and a home-built apparatus for CPL measurements.
4：Experimental Procedures and Operational Workflow:
Solutions were prepared in deuterated dichloromethane, and spectra were recorded under specified conditions.
5：Data Analysis Methods:
MD simulations were performed using the GROMACS-5.1.2 package, and DFT calculations were carried out at the B3LYP/6-31G** level in the IEF-PCM approximation.
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