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Type: Journal article
Title: Potential interstellar molecules. Formation of neutral C6CO from C6CO in the gas phase
Author: Dua, S.
Blanksby, S.
Bowie, J.
Citation: Rapid Communications in Mass Spectrometry, 1999; 14(2):118-121
Issue Date: 1999
ISSN: 0951-4198
Statement of
Dua, Suresh; Blanksby, Stephen J.; Bowie, John H.
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).
Keywords: Anions; Oxides; Carbon; Extraterrestrial Environment; Oxidation-Reduction; Mass Spectrometry
RMID: 0030002912
DOI: 10.1002/(SICI)1097-0231(20000130)14:2<118::AID-RCM848>3.3.CO;2-Q
Appears in Collections:Chemistry publications

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