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

✍ Scribed by Minh Tho Nguyen; Johan Rademakers; Jan M.L. Martin

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 600 KB
• Volume: 221
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)87031-4

✦ Synopsis

Ab initio molecular calculations carried out at the UQCISD (T ) /6-3 1 1 + + G ( 3df, 2p) and RCCSD (T ) /cc-pVTZ levels have been used to re-examine the heats of formation of the [C, Hs, N] +' radical cations and related species. The following values have been obtained: AH&s8 (H&NH) +' = 1046+ 10 kJ/mol, M&s8 (HCNH,)+'= 1030+ 10 kJ/mol, M&,s(HCNH2)= 236klO kJ/mol, PA(H,CNH)=864&10 kJ/mol, PA(HCNH,)=1012+10 kJ/mol, IE,(H&NH)=9.9?0.2 eV and IE,(HCNHs)=8.2+0.2 eV. Ionized aminocarbene (HCNHZ)+' is definitely more stable than ionized methylenimine (H2CNH)+'.