Experimental and ab initio molecular orbital studies on CCl42+ dications

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Abstract

By using 0.E–2.E mass-analyzed ion kinetic energy spectroscopy (MIKE), it has been possible to prove the existence of CCl42+ dications formed by electron ionization of CCl4. The gas phase stability of CCl42+ is supported by ab initio molecular orbital calculations (4-31G//4-31G) which predict the C2v form of this dication to be the global minimum, being 83.8 kcal mol−1 more stable than its planar D4h isomer.

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    Citation Excerpt :

    No CCl42+ dications are observed in the spectra. This result confirms previous mass spectrometric studies, which did not observe CCl42+ dications [36,37], but disagrees with the results of Ref. [38] where a very weak signal of CCl42+ dications was detected and a lifetime longer than 10−5 s for some dications was inferred. Such a lifetime is long enough for a fragment to be measured in our TOF-MS, where the CCl42+ ion is expected to have a time-of-flight of 14 μs.

  • Double ionization to singlet and triplet electronic states of CCl<inf>4</inf><sup>2+</sup>

    1995, International Journal of Mass Spectrometry and Ion Processes
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