title: Potential interstellar molecules. Formation of neutral C(6)CO from C(6)CO(-*) in the gas phase.
abstract: 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)-* 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-C(triple bond)C-C(triple bond)C-C(triple bond)C-CO-CMe(3) and F(-) to form (-)C(triple bond)C-C(triple bond)C-C(triple bond)C-CO-Me(3) which loses Me(3)C* in the source to form C(6)CO(-)*. Charge stripping of this anion by vertical Franck-Condon oxidation forms C(6)CO, characterised by the neutralisation-reionisation spectrum (-NR(+)) of C(6)CO(-*), which is stable during the timeframe of this experiment (10(-6) s).
authors.affiliation: Department of Chemistry, The University of Adelaide, South Australia, 5005.
authors.forename: S
authors.initials: S
authors.lastname: Dua
authors.forename: S J
authors.initials: SJ
authors.lastname: Blanksby
authors.forename: J H
authors.initials: JH
authors.lastname: Bowie
mesh_terms: D000838:Anions; D002244:Carbon / Q000737:chemistry*; D005118:Extraterrestrial Environment; D013058:Mass Spectrometry / Q000379:methods; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry*
chemical_list: D000838:Anions; D010087:Oxides; D002244:Carbon