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．
李骞
,
唐亚林
,
向俊锋
. 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[J]. 波谱学杂志, 2021
, 38(1)
: 22
-31
.
DOI: 10.11938/cjmr20202831
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.
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