Tuning Proton Behavior in a Ternary Molecular Complex
Tuning Proton Behavior in a Ternary Molecular Complex
复制标题
调节三元分子复合物中的质子行为
DOI：
10.1021/cg100315u
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发表时间：
2010
影响因子：
3.8
通讯作者：
Thomas L
中科院分区：
文献类型：
--
作者：
Thomas L
用变温X射线衍射和中子衍射研究了4-二甲氨基苯甲酸（4-DABA）、3，5-二硝基苯甲酸（3，5-DMBA）和4，4 ′-联吡啶（BIPY）三元配合物。质子紊乱内观察到的4-DABA同源二聚体，并从中子数据定量评价。的晶体环境的影响，特别是4-DABA分子内的氮原子和氢原子的无序的存在下，相应的效果进行了讨论，参考先前确定的纯4-DABA结构和二元共晶与3，5-DMBA。
The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid (3,5-DNBA), and 4,4′-bipyridine (BIPY) has been studied by variable temperature X-ray and neutron diffraction. Proton disorder is observed within the 4-DABA homodimers present and quantitatively evaluated from neutron data. The effect of the crystal environment and in particular the pyramidalization of the nitrogen atom within the 4-DABA molecule and the consequential effect on the presence of hydrogen atom disorder are discussed with reference to the previously determined pure 4-DABA structure and the binary cocrystal with 3,5-DNBA.