Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
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DOI：
10.1021/acs.joc.5b02396
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发表时间：
2015-12-18
影响因子：
3.6
通讯作者：
Sarotti, Ariel M.
中科院分区：
文献类型：
--
作者：
Grimblat, Nicolas;Zanardi, Maria M.;Sarotti, Ariel M.
当只有一组实验数据可用时，DP4概率是使用GIAO NMR化学位移计算进行有机分子立体化学归属的最复杂和最流行的方法之一。为了提高该方法的性能，我们开发了一种修改的概率（DP 4+）），其与原始DP 4的主要区别是包含未密封的数据和使用更高层次的理论进行NMR计算程序。通过这些修改，实现了整体性能的显著改善，在建立48种具有挑战性的异构体化合物的立体化学方面提供了准确和可靠的结果。
The DP4, probability is one of the most sophisticated and popular approaches for the stereochemical assignment of organic molecules using GIAO NMR chemical shift calculations when only one set of experimental data is available. In order to improve the performance of the method, we have developed a modified probability (DP4+)) whose main differences from the original DP4 are the inclusion of unsealed data and the use of higher levels of theory for the NMR calculation procedure. With these modifications, a significant improvement in the overall performance was achieved, providing accurate and Confident results in establishing the stereochemistry of 48 challenging isomeric compounds.