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+) formed by either dissociative (HCl loss) proton transfer (with either the reactant ions or their m/z 28 fragments), or dissociative (Cl loss) charge exchange, see: Abboud, J.-L. M.; Mó, O.; de Paz, J. L. G.; Yáñez, M.; Essefar, M.; Bouad, W.; El-Mouhtadi, M.; Mokhlisse, R.; Ballesteros, E.; Herreros, M.; Homan, H.; Lopez-Mardomingo, C.; Noatario, R. J. Am. Chem. Soc. 1993, 115, 12468.
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85034477391
-
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note
-
MP2/6-31G(d, p)/6-31G(d, p//6-31G(d, p) energies (in hartrees) are ethanol (-154.56810) and the m/z 82 product (-249.05660). The O-protonated cycloadduct was found to be unstable with respect to dissociation to ethanol and the m/z 82 product.
-
-
-
-
56
-
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85034474258
-
-
note
-
G2 total energies (in hartrees) of 1-aza-1,3-butadiene and 2-aza-1,3-butadiene are -171.70883 and -171.69968, respectively.
-
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57
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0542405283
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Mallard, W.G.6
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