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The 1 H and 13 C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2019-11-24 , DOI: 10.1002/mrc.4948
Valentin A Semenov 1 , Dmitry O Samultsev 1 , Leonid B Krivdin 1
Affiliation  

The density functional theory calculation of 1H and 13C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg‐2//pcseg‐2 level. It was found that calculated 1H and 13C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases.

中文翻译:

在 DFT 水平重新审视马钱子生物碱的 1 H 和 13 C NMR 化学位移

在 PBE0/pcSseg-2//pcseg-2 水平上进行了 1H 和 13C NMR 化学位移的密度泛函理论计算,计算了一系列 10 种 10 种经典已知的马钱子碱骨架的马钱子生物碱。发现计算出的 1H 和 13C NMR 化学位移与实验具有显着良好的相关性,其特征在于质子在 7 ppm 范围内的平均绝对误差为 0.08 ppm,碳在 150 ppm 范围内的平均绝对误差为 1.67 ppm,因此在这两种情况下,平均绝对百分比误差都小到约 1%。
更新日期:2019-11-24
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