通过VCD和MRR光谱学,通过高化碳酸的绝对配置分配
Dimitri J S De Waele1, Sjobbe Luyten1, Reilly E Sonstrom2
1Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
|November 11, 2023
概括
振动循环二元化 (VCD) 和分子旋转共振 (MRR) 光谱学成功确定了化碳酸的绝对配置. 这项研究突出了VCD和MRR在奇拉分析中的互补优势.
科学领域:
- 分析化学 分析化学
- 频谱学是一种光谱学.
- 有机化学 有机化学
背景情况:
- 基质分析对于活性药物成分 (API) 的立体特异合成至关重要.
- 振动循环二元化 (VCD) 和分子旋转共振 (MRR) 光谱是确定绝对配置 (AC) 的关键技术.
- 无论是VCD还是MRR,在光谱解释和数据匹配方面都有特定的挑战.
研究的目的:
- 给两个高化碳酸的绝对配置 (ACs) 赋值.
- 为了比较VCD和MRR光谱的疗效和局限性,用于治疗性分析.
- 评估用于VCD光谱预测和MRR复杂分析的计算方法.
主要方法:
- 利用振动循环二元化 (VCD) 光谱法与M06-2X,B3LYP和B3LYP-GD3函数用于光谱预测.
- 采用分子旋转共振 (MRR) 光谱法,使用奇拉标签形成二聚体复合体.
- 进行了严格的构造性搜索,并分析了单体和二元光谱贡献.
主要成果:
- 在VCD分析中,M06-2X功能精确预测了C-F正常模式,揭示了单体和二元贡献.
- 尽管每种同位素有多个计算匹配,但MRR分析通过仔细考虑和同位素分析成功分配了AC.
- 这两种技术,当相对使用时,为目标分子提供了明确的绝对配置赋值.
结论:
- VCD光谱,特别是M06-2X功能,提供了对分子结构和聚合的强大洞察力.
- MRR光谱学为奇拉分析提供了独特的补充数据,有助于AC的确定.
- 结合VCD和MRR的应用,增强了复杂性分子表征的分析工具箱.
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