Proton-Transfer Dynamics in Protonated Benzene

The proton-transfer reaction mechanism in protonated benzene was examined using ab initio molecular dynamics, paying special attention to cooperative motions. We first examined the lifetime of each stable state of protonated benzene, taken as equal to the time lag between proton-transfer reactions....

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Veröffentlicht in:Bulletin of the Chemical Society of Japan 2016-07, Vol.89 (7), p.804-809
Hauptverfasser: Kuroki, Ayaka, Ushiyama, Hiroshi, Yamashita, Koichi
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Sprache:eng
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