全氟壬酸 C9HF17O2 的晶体结构

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2024-09-18 DOI:10.1017/s0885715624000356

Joel W. Reid, Trimaan Malik, Michael G. Pravica, Adam F. G. Leontowich, Aly Rahemtulla

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引用次数: 0

摘要

利用加拿大光源的布罗克豪斯 X 射线衍射和散射（BXDS）维格勒低能（WLE）光束线获得的同步辐射粉末衍射数据，通过平行回火法解析了全氟壬酸（PFNA）的晶体结构。PFNA 结晶于单斜空间群 P21/c (#14)，晶格参数 a = 26.172(1) Å，b = 5.6345(2) Å，c = 10.9501(4) Å，β = 98.752(2)°。晶体结构由二聚体组成，成对的 PFNA 分子通过羧酸官能团以氢键相连。经里特维尔德改进的结构与密度泛函理论优化的结构进行了比较，其均方根笛卡尔差值大于正确粉末结构的正常观察值。粉末数据可能显示了未成功建模的无序证据。

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Crystal structure of perfluorononanoic acid, C9HF17O2

The crystal structure of perfluorononanoic acid (PFNA) was solved via parallel tempering using synchrotron powder diffraction data obtained from the Brockhouse X-ray Diffraction and Scattering (BXDS) Wiggler Lower Energy (WLE) beamline at the Canadian Light Source. PFNA crystallizes in monoclinic space group P21/c (#14) with lattice parameters a = 26.172(1) Å, b = 5.6345(2) Å, c = 10.9501(4) Å, and β = 98.752(2)°. The crystal structure is composed of dimers, with pairs of PFNA molecules connected by hydrogen bonds via the carboxylic acid functional groups. The Rietveld-refined structure was compared to a density functional theory-optimized structure, and the root-mean-square Cartesian difference was larger than normally observed for correct powder structures. The powder data likely exhibited evidence of disorder which was not successfully modeled.

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来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).