Concerning the heats of formation of the <script type="math/tex">\left[C,H_{3,}N\right]^{+}</script> radical cations

Nguyen, Minh Tho; Rademakers, Johan; Martin, Jan M.L.

doi:10.1016/0009-2614(94)87031-4

Title

Concerning the heats of formation of the $\left[C,H_{3,}N\right]^{+}$ radical cations

Author

Nguyen, Minh Tho

Rademakers, Johan

Martin, Jan M.L.

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)+..

Language

English

Source (journal)

Chemical physics letters. - Amsterdam, 1967, currens

Publication

Amsterdam : 1994

ISSN

0009-2614 [print]

1873-4448 [online]

DOI

10.1016/0009-2614(94)87031-4

Volume/pages

221 :1-2 (1994) , p. 149-155

ISI

A1994NF30300025

Full text (Publisher's DOI)

https://doi.org/10.1016/0009-2614(94)87031-4

Full text (publisher's version - intranet only)

https://repository.uantwerpen.be/docman/iruaauth/241259/2434108.pdf

Faculty/Department				Faculty of Sciences. Chemistry

Research group

Publication type				A1 Journal article

Subject				Physics Chemistry

Affiliation				Publications with a UAntwerp address

Web of Science

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Identifier

c:irua:104515

Creation

03.01.2013

Last edited

13.09.2024

To cite this reference

https://hdl.handle.net/10067/1045150151162165141