Mass spectrometry, photoelectron spectroscopy, and quantum chemical studies of fluorofullerene dianions

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• 作者：Ioffe ; I.N. ; Avdoshenko ; S.M. ; Boltalina ; O.V. ; Sidorov ; L.N. ; Berndt ; K. ; Weber ; J.M.
• 关键词：Electrospray mass spectrometry ; Photoelectron spectroscopy ; Dianions ; Fluorinated fullerenes
• 刊名：International Journal of Mass Spectrometry
• 出版年：2005
• 出版时间：June 1, 2005
• 年：2005
• 卷：243
• 期：3
• 页码：223-230
• 全文大小：283 K

文摘

Singly and doubly charged anions of fluorofullerenes were produced by means of electrospray ionization from acetonitrile/dichlorobenzene solutions of C₆₀F₃₆ and C₆₀F₄₈ doped with organic electron donors. These anions can be formally viewed as products of mono- and bis-substitution of fluorine atoms by electrons. Photoelectron spectra of C₆₀F₃₄²⁻ and C₆₀F₄₆²⁻ allow estimating the second electron affinity of the corresponding neutral species to be 2.4 (1) and 3.2 (1) eV, respectively. Quantum chemical calculations at the DFT level of theory suggest that the observed dianions form due to fluorine rearrangements on the carbon shell, which is governed by their high relative stability.