Quantum mechanical calculations of NMR J coupling values in the determination of relative configuration in organic compounds
Quantum mechanical calculations of NMR J coupling values in the determination of relative configuration in organic compounds
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DOI：
10.1021/ol049913e
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发表时间：
2004-03-18
期刊：
影响因子：
5.2
通讯作者：
Gomez-Paloma, L
中科院分区：
文献类型：
--
作者：
Bifulco, G;Bassarello, C;Gomez-Paloma, L
提出了一种依赖于质子-质子和质子-碳 J 耦合值的量子力学计算的方法作为分配手性有机化合物相对构型的工具。该方法适用于包含多个相邻立体中心的碳框架，并且可能在结构阐明中广泛使用自旋-自旋耦合方面取得重大进展。
An approach relying on quantum mechanical calculations of proton-proton and proton-carbon J coupling values is proposed as a tool for assigning the relative configuration on chiral organic compounds. The method is suitable for carbon frameworks containing several adjacent stereogenic centers and may allow significant advances in the extensive use of spin-spin couplings in structural elucidation.