CONCERNING THE HEATS OF FORMATION OF THE [C,H3,N]+CENTER-DOT RADICAL CATIONS

Abstract

Ab initio molecular calculations carried out at the UQCISD(T)/6-311 + +G (3df, 2p) and RCCSD(T)/cc-pVTZ level shave been used to re-examine the heats of formation of the [C, H-3, N]+. radical cations and related species. The following values have been obtained: DELTAH(f,298)0 (H2CNH)+. = 1046 +/- 10 kJ/mol, DELTAH(f,298)0 (HCNH2)+. = 1030 +/- kJ/mol, DELTAH(f,298)0 (HCNH2) = 236 +/- 10 kJ/mol, PA(H2CNH) = 864+/-10 kJ/mol, PA(HCNH2) = 1012 +/- 10 kJ/mol, IE(a)(H2CNH) = 9.9 +/- 0.2 eV and IE(a)(HCNH2) = 8.2 +/- 0.2 eV. Ionized aminocarbene (HCNH2)+. is definitely more stable than ionized methylenimine (H2CNH)+..