浙江大学学报（理学版）2026，Vol.53Issue(4)：500-510,544,12.DOI:10.3785/1008-9497.23191
基于NMR理论计算的参数优化及其在天然产物中的应用
Parameter optimization based on NMR theoretical calculations and the application in natural products
摘要
Abstract
This study investigates the predictive performance of various functional/basis set combinations in nuclear magnetic resonance(NMR)quantum-chemical calculations.The training set CSRT80,the validation set CSRP25,three natural products with crystallographic diffraction data and eight compounds included in the custom DP4+model are selected.The effects of different functional/basis set combinations for geometry optimization and NMR calculations on the accuracy and computational cost of 1H-NMR and 13C-NMR chemical shift predictions are evaluated.The results indicate that,no single functional/basis set combination simultaneously achieves high prediction accuracy and low computational cost.Nevertheless,the revTPSS/pcSseg-1 combination demonstrates the best balance between accuracy for 1H-NMR and 13C-NMR chemical shift predictions,yielding δH-MAD of 0.289 9×10-6 and δC-MAD of 1.867 9×10-6,with computational cost significantly lower than the sub-optimal combinations(TPSS/pcSseg-1,TPSSh/cc-pVTZ,and revTPSS/cc-pVTZ).Geometry optimization at the r2SCAN-3c level,combined with NMR chemical shift calculations using the revTPSS/pcSseg-1 combination and scaled correction of NMR data,achieves a good balance between prediction accuracy and computational cost.关键词
量子化学/天然产物/分子构型/核磁共振/DP4+Key words
quantum chemistry/natural product/molecular configuration/nuclear magnetic resonance/DP4+分类
化学化工引用本文复制引用
葛一超,王以诺,吴斌..基于NMR理论计算的参数优化及其在天然产物中的应用[J].浙江大学学报（理学版）,2026,53(4):500-510,544,12.基金项目
国家自然科学基金区域创新发展联合基金重点支持项目(U25A20631) （U25A20631）
浙江省市场监督管理局科技计划"领雁"项目(LY2026048) （LY2026048）
国家自然科学基金面上项目(42176098) （42176098）
国家重点研发计划项目(2024YFC2815903) （2024YFC2815903）
浙江省博士后科研项目择优资助项目(ZJ2024046). （ZJ2024046）
