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Title: Characterization of C2S4 ·+ isomers by mass spectrometry and ab initio molecular orbital calculations
Authors: Gerbauxa, P.
Flammanga, R.
Wentrup, C.
Wong, M.W. 
Keywords: C2S4 radical cations
Collisional activation
Ion/molecule reactions
Mass spectrometry
Issue Date: 14-Sep-2001
Citation: Gerbauxa, P., Flammanga, R., Wentrup, C., Wong, M.W. (2001-09-14). Characterization of C2S4 ·+ isomers by mass spectrometry and ab initio molecular orbital calculations. International Journal of Mass Spectrometry 210-211 : 31-42. ScholarBank@NUS Repository.
Abstract: Isomeric C2S4 ·+ radical cations, a dimer (CS2)CS2 ·+ and a covalently bounded C2S4 ·+ species, are generated by chemical ionization (self-chemical ionization conditions) of carbon disulfide or by dissociative electron ionization of 1,3,4,6-tetrathiapentalene-2,5-dione and 1,2-dithiolo[4,3-c][1,2]dithiole-3,6-dione, respectively. These ions are structurally characterized making use of mass spectrometric methodologies such as collisional activation, neutralization-reionization and ion-molecule reactions performed in a hybrid tandem mass spectrometer of sector-quadrupole-sector configuration. These experimental results are supported by ab initio calculations of the relative energies of 19 possible isomers indicating that the most stable C2S4 ·+ structure corresponds to a CS2 dimer with a C2 symmetry, 52 kJ mol-1 more stable than the lowest-energy covalently bound structure consisting of a four-membered ring thioketene species. © 2001 Elsevier Science B.V.
Source Title: International Journal of Mass Spectrometry
ISSN: 13873806
DOI: 10.1016/S1387-3806(01)00406-7
Appears in Collections:Staff Publications

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