Concerning the heats of formation of the [C,H3,N]+center-dot radical cations

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3696

Title:	Concerning the heats of formation of the [C,H3,N]+center-dot radical cations
Authors:	NGUYEN, MT RADEMAKERS, J MARTIN, Jan
Issue Date:	1994
Publisher:	ELSEVIER SCIENCE BV
Source:	CHEMICAL PHYSICS LETTERS, 221(1-2). p. 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)+..
Notes:	LIMBURGS UNIV CENTRUM,DEPT SBM,B-3610 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,DEPT CHEM,B-2610 WILRIJK,BELGIUM.NGUYEN, MT, UNIV LEUVEN,DEPT CHEM,CELESTIJNENLAAN 200F,B-3001 LOUVAIN,BELGIUM.
Document URI:	http://hdl.handle.net/1942/3696
ISI #:	A1994NF30300025
Type:	Journal Contribution
Appears in Collections:	Research publications

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