IR spectroscopy of gaseous fluorocarbon ions: The perfluoroethyl anion

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• 作者：Maria Elisa Crestoni^a ; Barbara Chiavarino^a ; Joel Lemaire^b ; Philippe Maitre^b ; Simonetta Fornarini^a ; ^{simonetta.fornarini@uniroma1.it}
• 关键词：IRMPD spectroscopy ; FT&ndash ; ICR mass spectrometry ; Negative hyperconjugation ; Gas phase ion chemistry
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：4 April, 2012
• 卷：398
• 期：Complete
• 页码：118-123
• 文件大小：389 K

摘要

The first IR spectrum of a perfluorinated carbanion has been obtained in the gas phase by IRMPD spectroscopy. Quantum chemical calculations at the MP2/cc-pVTZ level were performed yielding the optimized geometries and IR spectra for a covalently bound C₂F₅^{鈭?/sup> species and for conceivable loosely bound F鈭?/sup>(C₂F₄) complexes. Both the computational results and the IR characterization point to a covalent structure for the assayed species in agreement with the reactivity pattern displayed with selected neutrals.}