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- W2012003506 abstract "Ab initio calculations at the MRCI/ROHF//6-31G∗∗ level indicate that the highest barrier in the fragmentation of the benzene radical cation to the cylopropenyl cation and the CH2CCH radical is slightly lower than the total energy of the separated fragments. The reaction path suggested consists of an isomerization of the benzene radical cation to the fulvene structure, ring opening of this latter structure followed by ring closure to the allyl-cyclopropene radical cation and finally loss of the CH2CCH radical." @default.
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- W2012003506 date "1997-12-01" @default.
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- W2012003506 title "Ab initio calculations on a possible pathway for the formation of C3H3 fragment ions from the benzene radical cation" @default.
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- W2012003506 doi "https://doi.org/10.1016/s0168-1176(97)82063-0" @default.
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