Potential interstellar molecules : Formation of neutral C6CO from C6CO- in the gas phase

Dua, S., Blanksby, Stephen J., & Bowie, J. H. (2000) Potential interstellar molecules : Formation of neutral C6CO from C6CO- in the gas phase. Rapid Communications in Mass Spectrometry, 14(2), pp. 118-121.

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Abstract

Computations at the RCCSD(T)/aug-cc-pVDZ//B3LYP/6-31G* level of theory indicate that neutral C6CO 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 C6CO are 2.47 eV and 4.13 D, respectively, at this level of theory. The anion (C6CO)(-.) 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 (CH3)(3)Si-C=C-C=C-C=C-CO-CMe3 and F- to form C-=C-C=C-C=C-CO-CMe3 which loses Me3C in the source to form C6CO-.. Charge stripping of this anion by vertical Franck-Condon oxidation forms C6CO, characterised by the neutralisation-reionisation spectrum (-NR+) of C6CO-., which is stable during the timeframe of this experiment (10(-6) s), Copyright (C) 2000 John Wiley & Sons, Ltd.

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ID Code: 70224
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: gaussian-basis sets, tricarbon monoxide, triple excitations, carbon, monoxides, shell, anions, ions, c5o, cno
DOI: 10.1002/(SICI)1097-0231(20000130)14:2<118::AID-RCM848>3.0.CO;2-Z
ISSN: 1097-0231 (online) 0951-4198 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2000 John Wiley & Sons, Ltd.
Deposited On: 13 May 2014 01:51
Last Modified: 13 May 2014 01:51

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