Journal article
The quest for the elusive carbodiimide ion HNCNH+ and its generation from ionized cyanamide by proton-transport catalysis
Abstract
Tandem mass spectrometry based collision experiments and computational chemistry (CBS-QB3/APNO methods) indicate that the elusive carbodiimide ion HNCNH+ is a stable species in the gas-phase. The ion is the most stable of the family of CH2N2+ ions and a very high barrier (87kcalmol−1) separates it from its tautomer ionized cyanamide, H2N−CN+.The computations also predict that, in the presence of a single H2O molecule as the catalyst, the …
Authors
Jobst KJ; Gerbaux P; Dimopoulos-Italiano G; Ruttink PJA; Terlouw JK
Journal
Chemical Physics Letters, Vol. 478, No. 4-6, pp. 144–149
Publisher
Elsevier
Publication Date
August 2009
DOI
10.1016/j.cplett.2009.07.083
ISSN
0009-2614