The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies of N,N-dimethylbiguanidinium bis(hydrogensquarate).
The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies of N,N-dimethylbiguanidinium bis(hydrogensquarate).
复制标题
一种晶体结构中的整个氢键范围：N,N-二甲基双胍双（氢方酸）的中子衍射和电荷密度研究。
DOI：
10.1107/s0108768111043138
复制
发表时间：
2011
期刊：
影响因子：
--
通讯作者：
U. Englert
中科院分区：
文献类型：
--
作者：
Mihaela;Ruimin Wang;M. Meven;U. Englert
N，N-二甲基双胍双（方酸氢盐）在相同的晶体结构中具有令人印象深刻的氢键范围：相邻的阴离子通过两个强的O-H···O相互作用聚集成双阴离子对;其中一个可以被归类为有史以来研究的最短氢键。该有机盐中的阳离子和阴离子通过传统的N-H···O和非经典的C-H···O接触进一步相互作用，形成扩展结构。由于所有这些相互作用都发生在同一样品中，因此标题化合物特别适合于监测氢键中甚至细微的趋势。中子和高分辨率X射线衍射实验使我们能够精确地确定电子密度，并通过强调X-H···O相互作用的性质来解决其性质。键临界点的电子密度和能量密度的拉普拉斯算子等敏感判据揭示了最短O-H···O键的初始共价特征。这些发现与中子衍射的精确几何结构一致：最短的氢键也比较长的相互作用更对称。
N,N-Dimethylbiguanidinium bis(hydrogensquarate) features an impressive range of hydrogen bonds within the same crystal structure: neighbouring anions aggregate to a dianionic pair through two strong O-H···O interactions; one of these can be classified among the shortest hydrogen bonds ever studied. Cations and anions in this organic salt further interact via conventional N-H···O and nonclassical C-H···O contacts to an extended structure. As all these interactions occur in the same sample, the title compound is particularly suitable to monitor even subtle trends in hydrogen bonds. Neutron and high-resolution X-ray diffraction experiments have enabled us to determine the electron density precisely and to address its properties with an emphasis on the nature of the X-H···O interactions. Sensitive criteria such as the Laplacian of the electron density and energy densities in the bond-critical points reveal the incipient covalent character of the shortest O-H···O bond. These findings are in agreement with the precise geometry from neutron diffraction: the shortest hydrogen bond is also significantly more symmetric than the longer interactions.
影响因子：
18.3
作者：
Nowick, James S.
通讯作者：
Nowick, James S.
己二酸配合物 [Na2(C6H9O4)2(C6H10O4)].2H2O 的结构（来自 220 和 295 K 下的中子衍射）。
DOI：
10.1107/s0108768190014021
发表时间：
1991
期刊：
Acta crystallographica. Section B, Structural science
影响因子：
--
作者：
Gao,Q;Clancy,L;Weber,HP;Craven,BM;McMullan,RK
通讯作者：
McMullan,RK