The quest for the elusive carbodiimide ion HN{double bond, long}C{double bond, long}NH{radical dot}+and its generation from ionized cyanamide by proton-transport catalysis

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Abstract

Tandem mass spectrometry based collision experiments and computational chemistry (CBS-QB3/APNO methods) indicate that the elusive carbodiimide ion HN{double bond, long}C{double bond, long}NH{radical dot}+is a stable species in the gas-phase. The ion is the most stable of the family of CH2N2{radical dot} +ions and a very high barrier (87 kcal mol-1) separates it from its tautomer ionized cyanamide, H2N-C{triple bond, long}N{radical dot}+. The computations also predict that, in the presence of a single H2O molecule as the catalyst, the cyanamide ion isomerizes into the carbodiimide ion. Experiments on the ion-molecule reaction of H2N-C{triple bond, long}N{radical dot}+and H2O, a reaction of potential interest in astrochemistry, confirm this prediction. © 2009 Elsevier B.V. All rights reserved.

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Jobst, K. J., Gerbaux, P., Dimopoulos-Italiano, G., Ruttink, P. J. A., & Terlouw, J. K. (2009). The quest for the elusive carbodiimide ion HN{double bond, long}C{double bond, long}NH{radical dot}+and its generation from ionized cyanamide by proton-transport catalysis. Chemical Physics Letters, 478(4–6), 144–149. https://doi.org/10.1016/j.cplett.2009.07.083

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