The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation
The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation
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DOI：
10.1039/c9ob00840c
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发表时间：
2019-06-28
影响因子：
3.2
通讯作者：
Goodman, Jonathan M.
中科院分区：
文献类型：
--
作者：
Ermanis, Kristaps;Parkes, Kevin E. B.;Goodman, Jonathan M.
在计算结构解析中，应该使用什么计算方法来获得最可靠的结果？研究了几何构型的质量和数量对计算核磁共振结构解析性能的影响。半经验，HF和DFT方法进行了探索，B3 LYP优化的几何构型结合mPW 1 PW 91位移和M06-2X构象的能量被认为是最好的。所需的构象考虑的数量也进行了调查，以及减少这个数字的几种方法。明确的指导方针，最好的计算核磁共振结构阐明方法，为不同级别的可用计算能力。
What computational methods should be used to achieve the most reliable result in computational structure elucidation? A study on the effect of quality and quantity of geometries on computational NMR structure elucidation performance is reported. Semi-empirical, HF and DFT methods were explored, and B3LYP optimized geometries in combination with mPW1PW91 shifts and M06-2X conformer energies was found to be best. The required number of conformers considered has also been investigated, as well as several methods for the reduction of this number. Clear guidelines for the best computational NMR structure elucidation methods for different levels of available computing power are provided.