Issue 9, 1985

Structure and relative energies of some nitrogen-containing radical cations by MNDO calculation

Abstract

MNDO calculations have been performed on the energy surfaces of four nitrogen-containing radical cations: [CH3N]˙+, [CH5N]˙+, [N2H4+, and [N2H2+. In general, the calculated structures and relative energies compare well with ab initio calculations and experiment (when available). The MNDO method overestimates the stabilities of non-classical isomers and consequently underestimates the energy barriers of 1,2-hydrogen shifts connecting both classical and non-classical species. The energy barriers for the loss of H atoms from X atoms (H–X–N–) are overestimated while those from N atoms (–X–N–H) are underestimated. Specific fragmentations or isomerization within each radical cation are also commented on. The results on the whole suggest that MNDO is a suitable method in this area.

Article information

Article type
Paper

J. Chem. Soc., Dalton Trans., 1985, 1915-1921

Structure and relative energies of some nitrogen-containing radical cations by MNDO calculation

M. T. Nguyen, A. F. Hegarty and P. Brint, J. Chem. Soc., Dalton Trans., 1985, 1915 DOI: 10.1039/DT9850001915

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