Electron density distribution in bis(guanidinium) disodium hypodiphosphate heptahydrate, (CH6N3)2Na2(P2O6)·7H2O.

IF 1.3 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Przemysław Starynowicz, Katarzyna Anna Ślepokura, Paulina Kurowska, Vasyl Kinzhybalo
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引用次数: 0

Abstract

X-ray structural analysis of bis(guanidinium) disodium hypodiphosphate heptahydrate, (CH6N3)2Na2(P2O6)·7H2O revealed close Na+...guanidinium [Na...N 3.0366 (6) Å] and water...guanidinium O-H...N [H...N 2.07 Å, O...N 3.0401 (9) Å] contacts, the nature of which is explored with the use of electron density distribution and Hirshfeld surface analysis. The crystal structure is governed by coordination interactions to Na+ cations and an extensive network of hydrogen bonds, in which guanidinium cations, hypodiphosphate ions and water molecules are involved. Na+ cations are in tetragonal pyramidal or octahedral environment, which was proved by continuous shape measures. From ∇2ρ(rc) and bond degree values, the character of P-P bonds are classified as shared shell or covalent bond types, whereas P-O bonds are of transit closed shell or polarized covalent types. Despite the lack of a lone electron pair on the N atom and positive charge of the guanidinium cation, the existence of an O-H...N hydrogen bond was confirmed by electron density studies.

(CH6N3)2Na2(P2O6)·7H2O双(胍)次二磷酸二钠的电子密度分布
(CH6N3)2Na2(P2O6)·7H2O对双(胍)次二磷酸七水二钠的x射线结构分析显示Na+…胍盐(钠…N 3.0366 (6) Å]和水…胍盐地……N [H……N 2.07 Å, o…N 3.0401 (9) Å]接触,利用电子密度分布和Hirshfeld表面分析探讨了其性质。晶体结构受与Na+阳离子的配位相互作用和广泛的氢键网络控制,其中涉及胍离子,次二磷酸离子和水分子。通过连续的形状测量,证明了Na+阳离子处于四角形或八面体环境。从∇2ρ(rc)和键度值可以将P-P键的性质划分为共用壳层或共价键,而P-O键的性质则为过渡闭壳层或极化共价键。尽管在N原子上缺少孤电子对和胍离子的正电荷,但O-H的存在…电子密度研究证实了N氢键的存在。
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来源期刊
Acta crystallographica Section B, Structural science, crystal engineering and materials
Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
3.60
自引率
5.30%
发文量
0
期刊介绍: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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