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Crystal structure, IR investigation and interpretation of interactions in cobalt selenate pentahydrate
Chemical Data Collections Pub Date : 2021-09-14 , DOI: 10.1016/j.cdc.2021.100776
Dencho Mihov 1 , Rumyana Yankova 1
Affiliation  

It is used the Hirshfeld surface (HS) analysis to discuss the strength of the interactions in the cobalt selenate pentahydrate. The HS analysis is required to predict the properties of an ionic crystal. This analysis becomes a valuable tool for the quantitative clarification of the crystal structure and it is necessary for the choice of crystal application. The HS and its fingerprint plots were used. Almost 69.4% of the total HS was related to O⋯H/H⋯O interactions. The calculated enrichment ratios analysis showed that the most favored contacts (expressed by Er value of 2.51) are O⋯Co, followed by Se⋯O (Er = 2.35). It was found that the structure was stabilized by complex (Co⋯(OH2)) and hydrogen bonds (H⋯O–H). The infrared spectra of cobalt selenate pentahydrate are presented and discussed.



中文翻译:

五水硒酸钴的晶体结构、红外研究和相互作用的解释

使用 Hirshfeld 表面 (HS) 分析来讨论五水合硒酸钴中相互作用的强度。需要 HS 分析来预测离子晶体的特性。这种分析成为定量澄清晶体结构的宝贵工具,对于晶体应用的选择是必要的。使用了 HS 及其指纹图。几乎 69.4% 的 HS 与 O⋯H/H⋯O 相互作用有关。计算的富集率分析表明,最受青睐的接触(用 Er 值 2.51 表示)是 O⋯Co,其次是 Se⋯O(Er = 2.35)。结果表明,复合物(Co⋯(OH 2 ))和氢键(H⋯O-H)稳定了结构。介绍和讨论了五水硒酸钴的红外光谱。

更新日期:2021-09-20
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