The singlet–triplet gap of the halonitrenium ions NHX+, NX2+and the halocarbenes CHX, CX2(X = F, Cl, Br, I)
- 1 January 1993
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 14,p. 1162-1164
- https://doi.org/10.1039/c39930001162
Abstract
Ab initio studies at the MP4/6–311 G(2df)//MP2/6–31 G(D) level of theory using effective core potentials for Br and I predict, that halonitrenium ions Nx2 + and NHX+(X = F, Cl, Br, I) have a (1A1) singlet ground state and a singlet-triplet gap between 57–12 for NX2 + and 8–4 kcal mol–1(1 cal = 4.184 J) for NHX+; a comparison of experimental and theoretical results of the isoelectronic carbenes shows that the theoretical level is quite reliable.Keywords
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