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Solvent effects on chemical shielding: CSGT-DFT studies using the polarizable continuum model.

机译：溶剂对化学屏蔽的影响：使用可极化连续体模型进行CSGT-DFT研究。

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摘要

Density functional theory (DFT) combined with the polarizable continuum model (PCM) and continuous set of gauge transformations (CSGT) method is applied to calculate solvent effects on chemical shielding of the nitrogen atoms in 1,2,4,5-tetrazine, 1-methyl-1,2,3,4-tetrazole, 1-methyl-1,2,3,5-tetrazole, and N,N-dimethyl-acetamidine. Theoretical results show that solvent-induced variations in shielding are due in large part to the perturbation of the solvent on the electronic wave function of the solute (direct effect) and not on the relaxation of solute geometry under the influence of the solvent (indirect effect). Geometry optimization of the solute was found to be more important in PCM shielding calculations than in the supermolecule approach. Solvent effects on the chemical shielding of the backbone amide nitrogen and carbonyl carbon, as well as alpha and beta carbons, of omega-conotoxin GVIA were also investigated. Experimental shifts were measured using two-dimensional NMR spectroscopy. Peptide fragments with experimental geometry were used to calculate carbon and nitrogen shielding. A hybrid distance geometry-simulated annealing protocol was used to determine the solution structure of omega-conotoxin GVIA based on NMR data.
机译：应用密度泛函理论（DFT）结合可极化连续体模型（PCM）和连续量规变换（CSGT）方法来计算溶剂对1,2,4,5-四嗪1中氮原子的化学屏蔽作用-甲基-1,2,3,4-四唑，1-甲基-1,2,3,5-四唑和 N，N -二甲基-乙am。理论结果表明，溶剂引起的屏蔽变化主要是由于溶剂对溶质的电子波函数（直接效应）的扰动引起的，而不是由于溶质几何形状在溶剂影响下的弛豫（间接效应）引起的）。发现在PCM屏蔽计算中，溶质的几何优化比在大分子方法中更为重要。还研究了溶剂对ω-芋螺毒素GVIA的骨架酰胺氮和羰基碳以及α和β碳的化学屏蔽作用。使用二维NMR光谱法测量实验位移。具有实验几何形状的肽片段用于计算碳和氮屏蔽。混合距离几何模拟退火方案用于基于NMR数据确定ω-芋螺毒素GVIA的溶液结构。

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