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On the gas‐phase reaction of C 3 O 2 +. with C 3 O 2
Author(s) -
Pandolfo L.,
Paiaro G.,
Somogyi À.,
Catinella S.,
Traldi P.
Publication year - 1994
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210291005
Subject(s) - ion , gas phase , chemistry , molecule , mass spectrometry , ab initio , ab initio quantum chemistry methods , analytical chemistry (journal) , crystallography , organic chemistry , chromatography
The gas‐phase, ion molecule reaction between C 3 O 2 +. and C 3 O 2 has been studied by both double‐focusing and ion trap mass spectrometry, rationalized by the formation of a dimeric, odd electron cation [C 6 O 4 ] +. which decomposes extensively through sequential CO losses giving rise to [C 5 O 3 ] +. and [C 4 O 2 ] +. ions. The thermodynamics of this process have been investigated by means of ab initio calculation performed on the above species using different basis sets (STO‐3G, 3‐21G and 6‐31G * ).