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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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