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Dr. Glaser's Visualization Center
To accompany Bruice, Organic Chemistry, 3/e, Chapter 12, Mass Spectroscopy

Theme Molecule Name Chemical Formula
Propane, Propene and Their Radical Cations propane (S) H3C-CH2-CH3
Propane, Propene and Their Radical Cations propane radical cation (S) [H3C-CH2-CH3].+
Propane, Propane and Their Radical Cations sec.-propyl cation (S) [H3C-CH-CH3]+
Propane, Propene and Their Radical Cation propene radical cation (S) [H3C-CH=CH2].+
Propane, Propene and Their Radical Cations allyl cation (S) [H2C-CH=CH2]+
Chloropropane and Its Radical Cation 2-chloropropane (S) Me2CHCl
Chloropropane and Its Radical Cation 2-chloropropane radical cation (S) [Me2CHCl].+
Ether, Radical Cation, and Decomposition propyl methyl ether (S) H3C-CH2-CH2-O-CH3
Ether, Radical Cation, and Decomposition propyl methyl ether radical cation (S) [H3C-CH2-CH2-O-CH3].+
Ether, Radical Cation, and Decomposition methoxymethyl cation (S) [CH2-O-CH3]+
Ketone, Radical Cation, and Decomposition 2-hexanone (S) H3C-CH2-CH2-CH2-CO-CH3
Ketone, Radical Cation, and Decomposition 2-hexanone radical cation (S) [H3C-CH2-CH2-CH2-CO-CH3].+
Ketone, Radical Cation, and Decomposition acetone enol radical cation (S) [H2C-COH-CH3].+

[a] All closed shell (non-radical) structures were optimized at the correlated level MP2(full)/6-31G*.
[b] All open shell (radical) structures were optimized at the correlated level UMP2(full)/6-31G*.