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- W2146302523 abstract "Abstract Collisional activation of protonated 3-halogenopyrazoles (X–Pz, X=Cl, Br and I) in the high or low translational energy regime induced an intense loss of X giving C 3 H 4 N 2 + radical cations whose structure depends on the nature of the halogen. Protonated 3-I–Pz generated thus ionized pyrazole a , whereas protonated 3-Cl–Pz was a precursor of an isomeric species ascribed to a dehydropyrazolium distonic structure b . A mixture of C 3 H 4 N 2 + ions was formed in protonated 3-Br–Pz. B3LYP/6-31++G(d,p) computations confirmed a regiospecific N 2 -protonation, and a low energy content of the distonic ions b or c (50 kJ mol −1 above a and lying in deep energy wells). Two competitive C–H and C–X bond cleavages were invoked to explain the contrasting behaviour of various protonated X–Pz under dehalogenation conditions." @default.
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- W2146302523 date "2001-10-01" @default.
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- W2146302523 title "Collisional activation of protonated C-halogenopyrazoles" @default.
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- W2146302523 doi "https://doi.org/10.1016/s0009-2614(01)01072-7" @default.
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