Application of Density Functional Theory (DFT) and Empirical Scaling to Practical Prediction of C-13-NMR of (-)-Napyradiomycin A1

作者：Sugimura Natsuhiko^*; Furuya Asami; Yatsu Takahiro; Shibue Toshimichi

来源：Bunseki Kagaku, 2015, 64(2): 147-150.

• density functional theory
• napyradiomycin A1
• C-13-NMR
• gauge-including atom orbital

We tested a practical method for reducing any error in computed C-13-NMR chemical shifts of the halogenated natural product (-)-Napyradiomycin A1. Linear-regression parameters were employed as empirical scaling factors. The DFT (density functional theory) method B3LYP/6 - 311 + (2d,p) with an empirical scaling factor reduced the error of two chlorine attached carbon, from 14.4 to 1.1 ppm, and from 10.8 to 2.4 ppm. This method provide a 1.95 ppm root mean square error and a 0.999 correlation coefficient.

• 出版日期2015-2