研究目的
To demonstrate the combined experimental and theoretical approach of electronic circular dichroism (ECD) and vibrational circular dichroism (VCD) to determine the absolute configuration and conformation of vic-amino alcohols, showing that both techniques are mutually complementary and provide more definitive absolute configurations.
研究成果
The application of concerted chiroptical spectroscopic methods in combination with ab initio calculations can be profitably applied to reliably determine the AC of vic-amino alcohols characterized by a considerable degree of conformational freedom.
研究不足
The study is limited to vic-amino alcohols and requires comprehensive conformational analysis for flexible molecules, which may complicate AC determination.
1:Experimental Design and Method Selection:
The study utilized ECD and VCD spectroscopy supported by quantum mechanics calculations for stereochemical assignment.
2:Sample Selection and Data Sources:
The model compound was (1S,2R)-2-amino-1,2-diphenylethanol (1).
3:1). List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Commercial instruments for chiroptical techniques and Gaussian09 program package for simulations.
4:Experimental Procedures and Operational Workflow:
Conformational analysis was performed using MMFF94s molecular mechanics force field, followed by DFT geometry optimization and simulation of chiroptical properties.
5:Data Analysis Methods:
Comparison of experimental and simulated spectra for AC assignment.
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