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Title: Concering the heats of formation of the [C,H3,N]+center-dot radical cations
Authors: Nguyen, Minh Tho ×
Rademakers, Johan
Martin, JML #
Issue Date: 1994
Publisher: Elsevier
Series Title: Chemical Physics Letters vol:221 issue:1-2 pages:149-155
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)+..
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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