Nelyubina Yulia V, Korlyukov Alexander A, Lyssenko Konstantin A, Fedyanin Ivan V
A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street, 28, Moscow 119991, Russia.
Pirogov Russian National Research Medical University , Ostrovitianova Street, 1, Moscow 117997, Russia.
Inorg Chem. 2017 Apr 17;56(8):4689-4697. doi: 10.1021/acs.inorgchem.7b00340. Epub 2017 Apr 4.
A comparative electron density study (from X-ray diffraction and periodic quantum chemistry) of sodium and potassium nitrates is performed to test the performance of a transferrable aspherical atom model, which is based on the invarioms, to describe chemical bonding features of ions occurring in sites of different symmetry typical of inorganic salts and in different crystal environments. Relying on tabulated entries for the isolated ions (although tailor-made to account for different site symmetries), it takes the same time to employ as the spherical atom model routinely used in X-ray diffraction studies but provides an electron density distribution that faithfully reveals all the interionic interactions-even the weakest ones (such as between the nitrate anions or a K···N interaction found in the metastable form of KNO) yet important for properties of inorganic materials-as if obtained from high-resolution X-ray diffraction data.
进行了一项关于硝酸钠和硝酸钾的比较电子密度研究（基于X射线衍射和周期性量子化学），以测试一种基于不变量的可转移非球形原子模型描述存在于无机盐典型的不同对称位点以及不同晶体环境中的离子化学键特征的性能。该模型依靠孤立离子的表格数据（尽管是为考虑不同的位点对称性量身定制的），使用时间与X射线衍射研究中常规使用的球形原子模型相同，但能提供一种电子密度分布，可如实地揭示所有离子间相互作用——即使是最弱的相互作用（如硝酸根阴离子之间的相互作用或在硝酸钾亚稳态形式中发现的K···N相互作用），而这些相互作用对无机材料的性质很重要，就好像是从高分辨率X射线衍射数据中获得的一样。
