Development, evaluation, and application of improved DFT methods to predict NMR parameters

开发、评估和应用改进的 DFT 方法来预测 NMR 参数

• 批准号: 501887637
• 负责人: Professor Dr. Martin Kaupp
• 金额: --
• 依托单位: Arbeitsgruppe Theoretische Chemie - Quantenchemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/501887637?language=en
• 关键词: Development; evaluation; application; improved; DFT

In view of the great importance of NMR spectroscopy in wide areas of the natural sciences, the quantum-chemical computation of its parameters gets a fundamental role. Recently suggested approaches to predict complete NMR spectra from first principles suffer so far still from too inaccurate chemical shift predictions for complex molecules. A main goal of this proposal is to develop, implement and evaluate improved DFT methods for this purpose. This holds also for the computation of spin-spin coupling constants. In particular, newly developed hyper-GGA functionals and current-density-functional implementations of meta-GGA functionals shall be evaluated for their potential of predicting accurately NMR spectra of both main-group and transition-metal nuclei as well as a wide variety of electronic-structure situations, encompassing light and heavy atoms. Combined with adequate treatments of conformer/rotamer ensembles and of environmental effects, these improved methods shall be used to compute entire NMR spectra with improved accuracy.

鉴于核磁共振波谱学在自然科学的广泛领域中的重要性，其参数的量子化学计算具有基础性作用。最近提出的方法来预测完整的NMR光谱的第一原理遭受到目前为止仍然从太不准确的化学位移预测复杂的分子。本提案的一个主要目标是为此目的开发、实施和评估改进的DFT方法。这也适用于自旋-自旋耦合常数的计算。特别是，新开发的超GGA泛函和元GGA泛函的电流密度泛函的实现将被评估其准确预测主族和过渡金属核的NMR谱以及各种各样的电子结构的情况下，包括轻和重原子的潜力。结合构象异构体/旋转异构体系综和环境影响的适当处理，这些改进的方法将用于计算整个NMR光谱，提高精度。