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http://hdl.handle.net/1942/3696
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DC Field | Value | Language |
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dc.contributor.author | NGUYEN, MT | - |
dc.contributor.author | RADEMAKERS, J | - |
dc.contributor.author | MARTIN, Jan | - |
dc.date.accessioned | 2007-11-29T12:35:49Z | - |
dc.date.available | 2007-11-29T12:35:49Z | - |
dc.date.issued | 1994 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, 221(1-2). p. 149-155 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3696 | - |
dc.description.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)+.. | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | CONCERNING THE HEATS OF FORMATION OF THE [C,H3,N]+CENTER-DOT RADICAL CATIONS | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 155 | - |
dc.identifier.issue | 1-2 | - |
dc.identifier.spage | 149 | - |
dc.identifier.volume | 221 | - |
local.format.pages | 7 | - |
dc.description.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. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.isi | A1994NF30300025 | - |
item.fulltext | No Fulltext | - |
item.contributor | NGUYEN, MT | - |
item.contributor | RADEMAKERS, J | - |
item.contributor | MARTIN, Jan | - |
item.accessRights | Closed Access | - |
item.fullcitation | NGUYEN, MT; RADEMAKERS, J & MARTIN, Jan (1994) CONCERNING THE HEATS OF FORMATION OF THE [C,H3,N]+CENTER-DOT RADICAL CATIONS. In: CHEMICAL PHYSICS LETTERS, 221(1-2). p. 149-155. | - |
Appears in Collections: | Research publications |
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