基于密度泛函理论的高精度有机分子化学位移在线计算系统平台  

An on-Line NMR Chemical Shift Prediction Platform Based on Density Functional Theory

作　　者：李骞[1,3] 唐亚林 向俊锋[1,3] LI Qian;TANG Ya-lin;XIANG Jun-feng(Center for Physicochemical Analysis and Measurements,Beijing National Laboratory for Molecular Sciences,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;State Key Laboratory for Structural Chemistry of Unstable and Stable Species,Beijing National Laboratory for Molecular Sciences,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]分析测试中心,北京分子科学国家研究中心,中国科学院化学研究所,北京100190 [2]分子动态与稳态结构国家重点实验室,北京分子科学国家研究中心,中国科学院化学研究所,北京100190 [3]中国科学院大学,北京100049

出　　处：《波谱学杂志》2021年第1期22-31,共10页Chinese Journal of Magnetic Resonance

基　　金：国家自然科学基金资助项目(21778058);国家自然科学基金国际(地区)合作与交流基金资助项目(21911530180);中国科学院青年创新促进会基金.

摘　　要：近年来,随着计算化学理论的不断突破,以及计算硬件性能的大幅提高,基于第一性原理针对有机分子开展1H和13C核磁共振化学位移的精确计算技术也取得了很大进展,部分方法已经逐步用于较大分子及较复杂分子体系的准确预测.本文建立了一个基于密度泛函理论的高精度有机分子化学位移在线计算系统平台,能够在线交互式完成分子量小于800的分子的化学位移计算服务.该系统平台工具能加快构建分子结构与核磁共振谱图的映射关系过程,为有机分子核磁共振谱图的高效指认,以及结构精确解析提供一个新的有力支撑.With continuing breakthroughs in computational chemistry theory and substantial improvement of computation hardware performance,great progresses have been made in recent years in first principle-based prediction of 1H and 13C chemical shifts of organic molecules.Some methods have even been gradually applied for accurate prediction in complex molecular systems.In this paper,a density functional theory-based high-precision on-line chemical shift prediction platform for organic molecules is established,which provides on-line interactive service of chemical shift prediction for molecules with a molecular weight less than 800.The platform accelerates the mapping between nuclear magnetic resonance(NMR)spectra and molecular structures,and provides a powerful tool for efficient assignment of NMR spectra and accurate analysis of organic molecular structure.

关 键 词：化学位移 密度泛函理论 屏蔽张量 

分 类 号：O482.53[理学—固体物理]