A New Metric for Evaluating DFT Calculated Proton and Carbon Chemical Shifts of Natural Products and Organic Compounds,ChemPhysChem

当前位置： X-MOL 学术 › ChemPhysChem › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A New Metric for Evaluating DFT Calculated Proton and Carbon Chemical Shifts of Natural Products and Organic Compounds
ChemPhysChem ( IF 2.3 ) Pub Date : 2021-09-21 , DOI: 10.1002/cphc.202100579
Gregory K Pierens ₁

Affiliation

How good? The calculated chemical shift index (CCSI) has been developed as a goodness of fit metric for DFT calculated proton and carbon chemical shifts. The mean absolute deviation (MAD) that is commonly used in DFT calculations can conceal possible errors in the NMR assignments or structure. A comparison of both metrics is undertaken, and a classification strategy is proposed for the CCSI to highlight when further examination of the data is required.

中文翻译：

评估天然产物和有机化合物的 DFT 计算的质子和碳化学位移的新指标

多好？计算出的化学位移指数 (CCSI) 已被开发为 DFT 计算出的质子和碳化学位移的拟合优度指标。DFT 计算中常用的平均绝对偏差 (MAD) 可以隐藏 NMR 分配或结构中可能存在的错误。对这两个指标进行了比较，并为 CCSI 提出了分类策略，以在需要进一步检查数据时突出显示。

更新日期：2021-11-05

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11