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Titolo:
Ab initio calculations on the isomerization of alkene radical cations. 2. Ring opening of cycloalkane radical cations
Autore:
van der Hart, WJ;
Indirizzi:
Leiden Univ, Leiden Inst Chem, Gorlaeus Labs, NL-2300 RA Leiden, Netherlands Leiden Univ Leiden Netherlands NL-2300 RA NL-2300 RA Leiden, Netherlands
Titolo Testata:
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
fascicolo: 1-3, volume: 210, anno: 2001,
pagine: 13 - 20
SICI:
1387-3806(20011001)210:1-3<13:AICOTI>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
POTENTIAL-ENERGY SURFACE; DISSOCIATION; IONS; CYCLOBUTANE; 1-BUTENE;
Keywords:
C5H10 center dot+; C6H12 center dot+; ring openings; ab initio calculations;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
22
Recensione:
Indirizzi per estratti:
Indirizzo: van der Hart, WJ Leiden Univ, Leiden Inst Chem, Gorlaeus Labs, POB 9502, NL-2300 RA Leiden,Netherlands Leiden Univ POB 9502 Leiden Netherlands NL-2300 RA lands
Citazione:
W.J. van der Hart, "Ab initio calculations on the isomerization of alkene radical cations. 2. Ring opening of cycloalkane radical cations", INT J MASS, 210(1-3), 2001, pp. 13-20

Abstract

Ab initio calculations on the ring opening of the cyclopentane and cyclohexane radical cations do not give an explanation of previous experimental findings that. upon electron ionization. the cyclopentane ion ring opens whereas the cyclohexane ion is stable. The main difference between the two cases is that the cyclohexane ion first has to isomerize to the methylcyclopentane structure before ring opening. The barrier heights for ring opening in the two cases are comparable and significantly lower than the difference between the vertical and adiabatic ionization energies. The results suggest that, for an explanation of the experiments, accurate theoretical studies ofthe ionization process itself will be needed. (C) 2001 Elsevier Science B.V.

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Documento generato il 04/04/20 alle ore 15:02:41