The covalently bound dimer ion HC=N-C=NH•+ and its neutral counterpart

Model chemistry calculations (CBS-QB3 and CBS-APNO methods) and tandem mass spectrometry based experiments indicate that dissociative ionization of 2-methoxy-s-triazine (consecutive losses of CH2O and HCN) yields the elusive covalently bound [H,C,N] dimer ion HC=N-C=NH center dot+, a species of interest in astrochemistry. Neutralization-Reionization Mass Spectrometry (NRMS) experiments indicate that its neutral counterpart, HC=N-C=NH, is a kinetically stable molecule in the rarefied gas-phase. (C) 2010 Elsevier B.V. All rights reserved.