二质子化甘氨酸、二质子化甘氨酸甲酯和单质子化甘氨酰氟的结构研究

IF 2.9 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Earth and Space Chemistry Pub Date : 2024-10-02 DOI:10.1021/acsearthspacechem.4c0020310.1021/acsearthspacechem.4c00203

Dirk Hollenwäger*, Yvonne Morgenstern, Lea Daumer, Valentin Bockmair and Andreas J. Kornath,

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引用次数: 0

摘要

在超酸性介质 HF/MF5 中研究了甘氨酸及其甲酯盐酸盐（M = As、Sb）。得到的二质子化物质为 [MF6]- 盐（M = As、Sb）。这些无色的盐通过振动光谱、核磁共振光谱和单晶衍射进行了表征。甘氨酰氟化物首次以固体形式分离出来，并通过振动光谱、核磁共振光谱和单 X 射线衍射进行了表征。在超酸性介质 HF/MF5 （M = As、Sb）中对甘氨酰氟进行了研究。获得了二质子化物种的盐，并通过振动光谱对其进行了表征。实验数据与在 M06-2X/aug-cc-pVTZ 理论水平上进行的量子化学计算一起进行了讨论。

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Structural Investigation of Diprotonated Glycine, Diprotonated Glycine Methyl Ester, and Monoprotonated Glycinoyl Fluoride

Glycine and its methyl ester hydrochloride were investigated in superacidic media HF/MF₅ (M = As, Sb). The diprotonated species were obtained as [MF₆]⁻ salts (M = As, Sb). The colorless salts were characterized by vibrational spectroscopy, NMR spectroscopy, and single-crystal diffraction. Glycinoyl fluoride was isolated for the first time as a solid and characterized by vibrational spectroscopy, NMR spectroscopy, and single X-ray diffraction. Glycinoyl fluoride was investigated in the superacidic medium HF/MF₅ (M = As, Sb). The salts of the diprotonated species were obtained and characterized by vibrational spectroscopy. The experimental data are discussed together with quantum chemical calculations at 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.