乙炔酰基阳离子的合成与结构

IF 2.9 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Earth and Space Chemistry Pub Date : 2024-12-27 DOI:10.1021/acsearthspacechem.4c0025310.1021/acsearthspacechem.4c00253

Dirk Hollenwäger*, Dominik Leitz, Alexander Nitzer, Valentin Bockmair and Andreas J. Kornath,

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引用次数: 0

摘要

在由SbF5/CF3CH2F组成的Lewis酸性介质中研究了乙炔二羰基氟和丙酰氟。用振动波谱、核磁共振波谱和单晶x射线衍射对乙炔酰阳离子进行了表征。在- 78°C的动态真空中，质子化的氟丙酰在数小时内分解，形成相应的酰基阳离子。在CH3F/SbF5/SO2三元体系中制备了室温稳定的甲基化酰氟。在理论的M06-2X/aug-cc-pVTZ水平上讨论了实验数据和量子化学计算。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Synthesis and Structure of Acetylenic Acylium Cations

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Synthesis and Structure of Acetylenic Acylium Cations

Acetylenedicarbonyl fluoride and propiolyl fluoride were investigated in the Lewis acidic medium consisting of SbF₅/CF₃CH₂F. The acetylenic acyl cations are characterized by vibrational spectroscopy, NMR spectroscopy, and single-crystal X-ray diffraction. The protonated species of propiolyl fluoride decomposes in a few hours at −78 °C in a dynamic vacuum which leads to the formation of the corresponding acylium cation. The room-temperature stable methylated acyl fluoride was prepared in the ternary system CH₃F/SbF₅/SO₂. The experimental data are discussed together with quantum chemical calculations on the M06-2X/aug-cc-pVTZ level of theory.

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来源期刊

ACS Earth and Space Chemistry Earth and Planetary Sciences-Geochemistry and Petrology

CiteScore

5.30

自引率

11.80%

发文量

249

期刊介绍： The scope of ACS Earth and Space Chemistry includes the application of analytical, experimental and theoretical chemistry to investigate research questions relevant to the Earth and Space. The journal encompasses the highly interdisciplinary nature of research in this area, while emphasizing chemistry and chemical research tools as the unifying theme. The journal publishes broadly in the domains of high- and low-temperature geochemistry, atmospheric chemistry, marine chemistry, planetary chemistry, astrochemistry, and analytical geochemistry. ACS Earth and Space Chemistry publishes Articles, Letters, Reviews, and Features to provide flexible formats to readily communicate all aspects of research in these fields.