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Radical Cations of Branched Alkanes in Solutions: Time-Resolved Magnetic Field Effect and Quantum Chemical Studies Full article

Journal Journal of Physical Chemistry A
ISSN: 1089-5639
Output data Year: 2012, Volume: 116, Number: 12, Pages: 3110-3117 Pages count : 8 DOI: 10.1021/jp2113208
Authors Potashov Pavel A. 1 , Borovkov Vsevolod T. 1,2 , Shchegoleva Lyudmila N. 3 , Gritsan Nina P. 1,2 , Bagryansky Victor A. 1,2 , Molin Yuriy N. 1
Affiliations
1 (Данные Web of science) Russian Acad Sci, Inst Chem Kinet & Combust, Siberian Branch, Novosibirsk 630090, Russia
2 (Данные Web of science) Novosibirsk State Univ, Novosibirsk 630090, Russia
3 (Данные Web of science) Russian Acad Sci, NN Vorozhtsov Novosibirsk Inst Organ Chem, Siberian Branch, Novosibirsk 630090, Russia

Abstract: Radical cations of heptane and octane isomers, as well as several longer branched alkanes, were detected in irradiated n-hexane solutions at room temperature by the method of time-resolved magnetic field effect (TR MFE). To identify radical cations, the hyperfine coupling constants as determined by simulation of the TR MFE curves were compared to the constants calculated using the density functional theory (DFT) approach. The g-values of the observed radical cations were close to that of the 2,2,3,3-tetramethylbutane radical cation studied earlier by optically detected electron spin resonance (ESR) and TR MFE techniques. No evidence of the decay of the radical cations of branched alkanes to produce olefin radical cations was found, which was further supported by the observation of positive charge transfer from the observed radical cations to cycloalkane molecules. The lifetimes of the radical cations of the branched alkanes were found to be longer than tens of nanoseconds.
Cite: Potashov P.A. , Borovkov V.T. , Shchegoleva L.N. , Gritsan N.P. , Bagryansky V.A. , Molin Y.N.
Radical Cations of Branched Alkanes in Solutions: Time-Resolved Magnetic Field Effect and Quantum Chemical Studies
Journal of Physical Chemistry A. 2012. V.116. N12. P.3110-3117. DOI: 10.1021/jp2113208 WOS Scopus РИНЦ
Dates:
Published online: Mar 20, 2012
Published print: Mar 29, 2012
Identifiers:
Web of science WOS:000302051300006
Scopus 2-s2.0-84859262948
Elibrary 17981779
OpenAlex W2332086329
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