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Potential interstellar molecules. Formation of neutral C 6 CO from C 6 CO −· in the gas phase
Author(s) -
Dua Suresh,
Blanksby Stephen J.,
Bowie John H.
Publication year - 2000
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(20000130)14:2<118::aid-rcm848>3.0.co;2-z
Subject(s) - chemistry , triple bond , singlet state , cumulene , heteronuclear molecule , ion , molecule , bond cleavage , crystallography , stereochemistry , double bond , atomic physics , nuclear magnetic resonance spectroscopy , excited state , biochemistry , physics , organic chemistry , polymer chemistry , catalysis
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≡C‐C≡C‐C≡C‐CO‐CMe 3 and F − to form − C≡C‐C≡C‐C≡C‐CO‐CMe 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). Copyright © 2000 John Wiley & Sons, Ltd.