1,3,5-三羟基苯体系中的新型酮-烯醇互变异构现象。
Novel keto-enol tautomerism in 1,3,5-trihydroxybenzene systems.
机构信息
Department of Chemistry, University of Missouri, 601 S. College Avenue, Columbia, MO 65211, USA.
James L. Winkle College of Pharmacy, University of Cincinnati, 231 Albert Sabin Way, MSB #3109 C, Cincinnati, OH 45267-0514, USA.
出版信息
Chem Commun (Camb). 2020 Oct 27;56(85):12985-12988. doi: 10.1039/d0cc03639k.
We report a new synthesis of the water-soluble compound 1,3,5-trihydroxy-2,4,6-trimethylsulfonic acid (1), which exists in two tautomeric forms (60 : 40::enol%:keto%) and can be used as a proton conductor. Quantum chemical calculations show the importance of intramolecular hydrogen bonding and the presence of implicit MeOH solvent on the relative stabilities of the tautomers. 1 complexes with lanthanides through its sulfonato groups and forms a layered cage-like structure with one intramolecular and two intermolecular hydrogen bonds.
我们报告了一种水溶性化合物 1,3,5-三羟基-2,4,6-三甲基磺酸（1）的新合成方法，它存在两种互变异构形式（60：40:: 烯醇%：酮%），可用作质子导体。量子化学计算表明，分子内氢键的重要性以及隐式甲醇溶剂的存在对互变异构体的相对稳定性有影响。1 通过其磺酸盐基团与镧系元素形成配合物，并形成具有一个分子内和两个分子间氢键的层状笼状结构。
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