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Mimicking cellular phospholipid bilayer packing creates predictable crystalline molecular metal–organophosphonate macrocycles and cages†
CrystEngComm ( IF 2.6 ) Pub Date : 2018-03-13 00:00:00 , DOI: 10.1039/c8ce00072g
Aysun Bulut 1, 2, 3, 4, 5 , Maria Maares 6, 7, 8, 9 , Kaan Atak 8, 9, 10, 11 , Yunus Zorlu 4, 5, 12, 13 , Bünyemin Çoşut 4, 5, 12, 13 , Jon Zubieta 5, 14, 15, 16 , Jens Beckmann 9, 17, 18, 19 , Hajo Haase 6, 7, 8, 9 , Gündoğ Yücesan 6, 7, 8, 9
Affiliation  

We report a novel mechanism to create a predictable molecular metal–organophosphonate cage [Zn2(2,2′-bpy)2(H2ODP)2(H4ODP)]·2H2O (1·2H2O) (H4ODP = 1,8-octanediphosphonic acid) and a macrocycle [Cu2(2,2′-bpy)2(H2-1,4-NDPA)2(H2O)2]·H2O (2) (H4-1,4-NDPA = 1,4-naphthalene diphosphonic acid). The structures were solved using single crystal X-ray diffraction. The photoluminescence properties of 1·2H2O, investigated both in solution and in the solid-state at room temperature, indicated that the tighter zinc binding in the solid state leads to the augmentation of fluorescence. The ORCA molecular structure optimization calculations for 1·2H2O suggest a slight opening of the cage structure in non-polar solvents while in polar solvents the cage is tightened. Toxicity analysis with Caco-2 cells indicates that the molecule is readily tolerated by intestinal cells.

中文翻译:

模仿细胞磷脂的双层堆积可创建可预测的晶体分子金属-有机膦酸酯大环和笼

我们报告了一种新颖的机制来创建可预测的分子金属-有机膦酸盐笼[Zn 2(2,2'-bpy)2(H 2 ODP)2(H 4 ODP)]·2H 2 O(1 ·2H 2 O)( H 4 ODP = 1,8-辛烷二膦酸)和大环[Cu 2(2,2'-bpy)2(H 2 -1,4-NDPA)2(H 2 O)2 ]·H 2 O(2)(高度4-1,4-NDPA = 1,4-萘二膦酸)。使用单晶X射线衍射解析结构。在室温下在溶液和固态下研究的1 ·2H 2 O的光致发光特性表明,固态下更紧密的锌结合导致荧光增强。对于1 ·2H 2 O的ORCA分子结构优化计算表明,在非极性溶剂中,笼形结构略微打开,而在极性溶剂中,笼形被拧紧。用Caco-2细胞进行的毒性分析表明该分子很容易被肠细胞所耐受。
更新日期:2018-03-13
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