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

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

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.

Christopher J. Cramer | C. Cramer | Daniel E. Favley

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