在气相和基相中的腺基胺和甲基胺中的Co-C键能
Ilia J Kobylianskii1, Florian J Widner, Bernhard Kräutler
1Laboratorium für Organische Chemie, ETH Zürich , 8093 Zürich, Switzerland.
Journal of the American Chemical Society
|September 7, 2013
概括
在腺可巴胺和甲基可巴胺中,Co-C键裂变对于生物活性至关重要. 这项研究准确地测量了气相胺体中的这些键能,有助于评估计算化学方法.
科学领域:
- 生物化学 生物化学
- 计算化学的计算化学
- 物理化学 物理化学
背景情况:
- 在腺可巴胺 (AdoCbl) 和甲基可巴胺 (MeCbl) 中的Co-C键裂变对于它们的生物功能至关重要.
- 精确测量这些键解离能是理解可巴拉胺化学的必要条件.
研究的目的:
- 准确地确定同解气相Co-C键解离能在腺基胺和甲基胺中.
- 与实验数据对比各种密度函数理论 (DFT) 方法的性能.
主要方法:
- 使用能量分辨率值碰撞诱导解离技术进行气相测量.
- 实验确定了腺基胺和甲基胺的Co-C键解离能.
主要成果:
- 报告的同质气相 Co-C 键解离能为 41.5 ± 1.2 kcal/mol 的腺基胺和 44.6 ± 0.8 kcal/mol 的甲基胺.
- 评估了用于预测这些关键债券能量的不同DFT方法的准确性.
结论:
- 这项研究提供了准确的实验基准,用于气相Co-C键解离能在cobinamides.
- 这些发现有助于选择和完善用于研究胺相关反应的计算方法.
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