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首页> 外文期刊>Tetrahedron >DFT-calculated structures based on H-1 NMR chemical shifts in solution vs. structures solved by single-crystal X-ray and crystalline-sponge methods: Assessing specific sources of discrepancies
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DFT-calculated structures based on H-1 NMR chemical shifts in solution vs. structures solved by single-crystal X-ray and crystalline-sponge methods: Assessing specific sources of discrepancies

机译：基于H-1 NMR化学位移的DFT计算的结构与单晶X射线和晶体海绵法解决的结构与结构求解：评估特定差异来源

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摘要

DFT calculations of H-1 NMR chemical shifts, using various functionals and basis sets, the conductor-like polarizable continuum model and discrete solute-solvent hydrogen bond interactions have been used to derive the solution structures of methyl salicylate and methyl 2,5-dihydroxybenzoate. We demonstrate that very good agreement between experimental and computed H-1 NMR chemical shifts can be obtained for various basis sets. The DFT structures in solution were compared with the recently reported X-ray structure, solved by the crystalline-sponge method, of the methyl salicylate and the single-crystal X-ray structure of methyl 2,5-dihydroxybenzoate. It is demonstrated that the information provided by H-1 NMR chemical shifts about the solution structure is significantly more precise than that obtained by the single crystal X-ray and the crystalline-sponge methods. (C) 2018 Elsevier Ltd. All rights reserved.
机译：H-1 NMR化学换档的DFT计算，使用各种功能和基础件，载体状可极化连续素模型和离散溶质溶剂氢键相互作用用于得出水杨酸甲酯和2,5-二羟基苯甲酸甲酯的溶液结构 。 我们证明，可以为各种基础组获得实验和计算的H-1 NMR化学位移之间的非常良好的一致性。 将溶液中的DFT结构与最近报道的X射线结构进行比较，由结晶 - 海绵法，水杨酸甲酯和2,5-二羟基苯甲酸甲酯的单晶X射线结构溶解。 结果证明，由H-1 NMR化学位移提供关于溶液结构的信息比通过单晶X射线和结晶海绵方法获得的精确更精确。 （c）2018年elestvier有限公司保留所有权利。

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