TY - JOUR
T1 - A study of C8H10 radical cation isomerizations by collisionally induced dissociation mass spectrometry and computational methodology
AU - Wiegel, Kurt N.
AU - Holman, R. W.
AU - Gross, Michael L.
N1 - Funding Information:
The authors extend their appreciation to Professor Charles Spangler for providing a sample of (E,E)-OTE, to Professor Thomas Bally for providing samples of BCO and DHB, and to John Farrar and Ed Whittle for their contributions to this work. This work was supported by the National Science Foundation (CHE 9017250) and the National Institutes of Health (2P41RR0954) and was primarily performed at the University of Nebraska.
PY - 1995/8/31
Y1 - 1995/8/31
N2 - Various gas-phase C8H10 radical cations were investigated by using tandem mass spectrometry (MS/MS) and by utilizing AM1, PM3 and MNDO semi-empirical computations. The dissociation properties of the radical cations of bicyclo[2,2,2]octa-2,4-diene (dihydrobarrelene, DHB), bicyclo[4,2,0]octa-2,4-diene (BCO), 1,3,5-cyclooctatriene (COT), and 1,3,5,7-octatetraene (OT) were found to change as a function of internal energy. Both MS/MS and computational results confirm that the DHB radical cation isomerizes to the BCO radical cation and to a lesser extent to the COT radical cation. The OTE radical cation does not interconvert with the BCO, COT or DHB radical cations. An attempt was made to generate a benzene/ethylene C8H10 radical cation adduct ion via gas-phase ion/molecule reaction, but not adduct ion was observed in a chemical ionization source.
AB - Various gas-phase C8H10 radical cations were investigated by using tandem mass spectrometry (MS/MS) and by utilizing AM1, PM3 and MNDO semi-empirical computations. The dissociation properties of the radical cations of bicyclo[2,2,2]octa-2,4-diene (dihydrobarrelene, DHB), bicyclo[4,2,0]octa-2,4-diene (BCO), 1,3,5-cyclooctatriene (COT), and 1,3,5,7-octatetraene (OT) were found to change as a function of internal energy. Both MS/MS and computational results confirm that the DHB radical cation isomerizes to the BCO radical cation and to a lesser extent to the COT radical cation. The OTE radical cation does not interconvert with the BCO, COT or DHB radical cations. An attempt was made to generate a benzene/ethylene C8H10 radical cation adduct ion via gas-phase ion/molecule reaction, but not adduct ion was observed in a chemical ionization source.
KW - CH radical cations
KW - Isomerization
KW - Semi-empirical computation
KW - Tandem mass spectrometry
UR - http://www.scopus.com/inward/record.url?scp=0000597762&partnerID=8YFLogxK
U2 - 10.1016/0168-1176(95)04219-B
DO - 10.1016/0168-1176(95)04219-B
M3 - Article
AN - SCOPUS:0000597762
SN - 0168-1176
VL - 146-147
SP - 239
EP - 246
JO - International Journal of Mass Spectrometry and Ion Processes
JF - International Journal of Mass Spectrometry and Ion Processes
IS - C
ER -