Potential interstellar molecules. Formation of neutral C6CO from C6CO 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).