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Potential interstellar molecules. Formation of neutral C6CO from C6CO−· in the gas phase

✍ Scribed by Suresh Dua; Stephen J. Blanksby; John H. Bowie

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
50 KB
Volume
14
Category
Article
ISSN
0951-4198

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✦ Synopsis

Computations at the RCCSD(T)/aug-cc-pVDZ//B3LYP/6-31G* level of theory indicate that neutral C 6 CO is a stable species. The ground state of this neutral is the singlet cumulene oxide :C=C=C=C=C=C=C=O. The adiabatic electron affinity and dipole moment of singlet C 6 CO are 2.47 eV and 4.13 D, respectively, at this level of theory. The anion (C 6 CO) ÀÁ should be a possible precursor to this neutral. It has been formed by an unequivocal synthesis in the ion source of a mass spectrometer by the S N 2(Si) reaction between (CH 3 ) 3 Si-CC-CC-CC-CO-CMe 3 and F À to form À CC-CC-CC-CO-CMe 3 which loses Me 3 CÁ in the source to form C 6 CO ÀÁ . Charge stripping of this anion by vertical Franck-Condon oxidation forms C 6 CO, characterised by the neutralisation-reionisation spectrum ( À NR ) of C 6 CO ÀÁ , which is stable during the timeframe of this experiment (10 À6 s).

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