Space Molecules in Superacidic MediaThe Synthesis and Structure of Monoprotonated Cyanoacetylene and Diprotonated Dicyanoacetylene
The molecules cyanoacetylene and dicyanoacetylene detected in the atmosphere of Saturn’s largest moon Titan were investigated in superacidic media XF/MF5 (X = H, D; M = As, Sb), XF/GeF4, and XF/BF3. Cyanoacetylene is obtained as a monoprotonated salt, while only the diprotonated salt of dicyanoacety...
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| Veröffentlicht in: | Inorganic chemistry 2024-10, Vol.63 (41), p.19240-19248 |
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| container_title | Inorganic chemistry |
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| creator | Hollenwäger, Dirk Kölbl, Niklas Staudacher, Daniela Bockmair, Valentin Kornath, Andreas J. |
| description | The molecules cyanoacetylene and dicyanoacetylene detected in the atmosphere of Saturn’s largest moon Titan were investigated in superacidic media XF/MF5 (X = H, D; M = As, Sb), XF/GeF4, and XF/BF3. Cyanoacetylene is obtained as a monoprotonated salt, while only the diprotonated salt of dicyanoacetylene has been isolated. The salts were characterized by vibrational spectroscopy, NMR spectroscopy, and single-crystal X-ray diffraction. The protonations lead to a significant shortening of the CN bond. The salts of [C3HXN][SbF6] (X = H, D) show very rare coupled oscillations in vibrational spectroscopy. The experimental results are discussed together with quantum chemical calculations at the M062X/aug-cc-pVTZ level of theory. The −M and −I effects of the CN moiety decrease by protonation of the nitrile moiety. |
| doi_str_mv | 10.1021/acs.inorgchem.4c02868 |
| format | Article |
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Cyanoacetylene is obtained as a monoprotonated salt, while only the diprotonated salt of dicyanoacetylene has been isolated. The salts were characterized by vibrational spectroscopy, NMR spectroscopy, and single-crystal X-ray diffraction. The protonations lead to a significant shortening of the CN bond. The salts of [C3HXN][SbF6] (X = H, D) show very rare coupled oscillations in vibrational spectroscopy. The experimental results are discussed together with quantum chemical calculations at the M062X/aug-cc-pVTZ level of theory. 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| title | Space Molecules in Superacidic MediaThe Synthesis and Structure of Monoprotonated Cyanoacetylene and Diprotonated Dicyanoacetylene |
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