Aryl- and alkylnitrenium ions: singlet-triplet gaps via AB initio and semi-empirical methods

Daniel E. Favley, Christopher J. Cramer

Research output: Contribution to journalArticlepeer-review

62 Scopus citations

Abstract

The accuracy of semi-empirically predicted singlet-triplet energy gaps for substituted nitrenium ions is examined by comparison to correlated (CISD), ab initio calculations. Unrealistically low singlet energies are delivered by both the AM1 and MNDO method with the differences being rather random for AM1, but quite consistent for MNDO.

Original languageEnglish (US)
Pages (from-to)1705-1708
Number of pages4
JournalTetrahedron Letters
Volume33
Issue number13
DOIs
StatePublished - Mar 24 1992

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