Structure and Properties of Fumaryl Fluoride,Zeitschrift für anorganische und allgemeine Chemie

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Structure and Properties of Fumaryl Fluoride
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.1 ) Pub Date : 2020-09-09 , DOI: 10.1002/zaac.202000248
Marie C. Bayer ₁ , Christoph Jessen ₁ , Andreas J. Kornath ₁

Affiliation

The molecular structure and the conformational composition of fumaryl fluoride were determined by low‐temperature vibrational spectroscopy and single‐crystal X‐ray structure analysis. Three planar rotational isomers, trans‐trans‐, cis‐cis‐ and cis‐trans‐fumaryl fluoride were identified. C₄H₂F₂O₂ crystallizes in the monoclinic space group P2₁/c with four formula units per unit cell. Besides, Lewis acid‐base adducts between fumaryl fluoride and arsenic pentafluoride were synthesized. These adducts, which contain O–As bonding interactions, were found to crystallize as the monoadducts trans‐cis‐C₄H₂F₂O₂·AsF₅ and cis‐trans‐C₄H₂F₂O₂·AsF₅. Moreover, the diadduct trans‐trans‐C₄H₂F₂O₂·2 AsF₅ was determined by X‐ray crystallography. The experimental data are discussed together with quantum chemical calculations of trans‐trans‐, cis‐cis‐, and cis‐trans‐fumaryl fluoride.

中文翻译：

富马酰氟的结构与性能

通过低温振动光谱和单晶X射线结构分析确定了富马基氟的分子结构和构象组成。鉴定了三种平面旋转异构体，反式-反式，顺式-顺式和顺式-反式-芳基氟。C ₄ H ₂ F ₂ O ₂在单斜空间群P 2 ₁ / c中结晶每个单位像元具有四个公式单位此外，还合成了富马酰氟与五氟化砷之间的路易斯酸碱加合物。这些加合物，其含有O-作为键合相互作用，发现结晶为单加成物反式-顺-C ₄ ħ ₂ ˚F ₂ ö ₂· ASF ₅和顺-反-C ₄ ħ ₂ ˚F ₂ ö ₂· ASF ₅。此外，二加合物trans-trans -C ₄ H ₂ F ₂ O ₂· 2 AsF ₅由X射线晶体学确定。讨论了实验数据以及反式-反式，顺式-顺式和顺式-反式富芳基氟化物的量子化学计算。

更新日期：2020-10-30

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