用于阴离子识别的吡咯-吡啶和吡咯-萘啶主体
Pyrrole-pyridine and pyrrole-naphthyridine hosts for anion recognition.
作者信息
García M Angeles, Farrán M Angeles, María Dolores Santa, Claramunt Rosa M, Torralba M Carmen, Torres M Rosario, Jaime Carlos, Elguero José
机构信息
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, 28040-Madrid, Spain.
Departamento de Química Inorgánica I and CAI de Difracción de Rayos-X, Facultad de Ciencias Químicas, UCM, 28040-Madrid, Spain.
出版信息
Molecules. 2015 May 27;20(6):9862-78. doi: 10.3390/molecules20069862.
The association constants of the complexes formed by two hosts containing pyrrole, amide and azine (pyridine and 1,8-naphthyridine) groups and six guests, all monoanions (Cl-, CH3CO2-, NO3-, H2PO4-, BF4-, PF6-), have been determined using NMR titrations. The X-ray crystal structure of the host N2,N5-bis(6-methylpyridin-2-yl)-3,4-diphenyl-1H-pyrrole- 2,5-dicarboxamide (1) has been solved (P21/c monoclinic space group). B3LYP/6-31G(d,p) and calculations were carried out in an attempt to rationalize the trends observed in the experimental association constants.
利用核磁共振滴定法测定了由两个含有吡咯、酰胺和嗪（吡啶和1,8-萘啶）基团的主体与六个客体（均为单阴离子，即Cl⁻、CH₃CO₂⁻、NO₃⁻、H₂PO₄⁻、BF₄⁻、PF₆⁻）形成的配合物的缔合常数。已解析出主体N₂,N₅-双（6-甲基吡啶-2-基）-3,4-二苯基-1H-吡咯-2,5-二甲酰胺（1）的X射线晶体结构（P21/c单斜晶系空间群）。进行了B3LYP/6-31G(d,p)计算，试图解释实验缔合常数中观察到的趋势。
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