期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 105, 期 37, 页码 8579-8587出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp011702t
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The dehydrobenzonitrilium distonic radical cations a-c, isomers of benzonitrile radical cation d, were prepared by collisional dehalogenation of protonated halogenobenzonitriles and characterized by tandem mass spectrometry (MS/MS/MS experiments and ion-molecule reactions) making use of a hybrid mass spectrometer of sector-quadrupole-sector configuration. These experimental results were further supported by density functional theory calculations at the B3LYP/6-311++G(3df,2p) level, indicating that although the distonic ions are less stable than ion d by ca. 45-50 kJ mol(-1), they are protected against isomerization by relatively large energy barriers. Relative energies of benzonitrile and its isomers as well as their proton affinities and ionization energies were also evaluated. N-protonation in benzonitrile is about 120 kJ mol(-1) more exothermic than ring protonation.
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