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Computational protocols for calculating 13C NMR chemical shifts
Progress in Nuclear Magnetic Resonance Spectroscopy ( IF 7.3 ) Pub Date : 2019-06-01 , DOI: 10.1016/j.pnmrs.2019.05.004
Leonid B. Krivdin

The most recent results dealing with the computation of 13C NMR chemical shifts in chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles, functional derivatives, coordination complexes, carbocations, and natural products) are reviewed, paying special attention to theoretical background and accuracy, the latter involving solvent effects, vibrational corrections, and relativistic effects.

中文翻译:

用于计算 13C NMR 化学位移的计算协议

回顾了化学中 13C NMR 化学位移计算的最新结果(小分子、饱和、不饱和和芳香族化合物、杂环、功能衍生物、配位配合物、碳正离子和天然产物),特别注意理论背景和精度,后者涉及溶剂效应、振动校正和相对论效应。
更新日期:2019-06-01
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