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

Daniel E. Favley; Christopher J. Cramer

doi:10.1016/S0040-4039(00)91711-8

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

Daniel E. Favley, Christopher J. Cramer

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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 language	English (US)
Pages (from-to)	1705-1708
Number of pages	4
Journal	Tetrahedron Letters
Volume	33
Issue number	13
DOIs	https://doi.org/10.1016/S0040-4039(00)91711-8
State	Published - Mar 24 1992

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title = "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.",

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T2 - singlet-triplet gaps via AB initio and semi-empirical methods

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AU - Cramer, Christopher J.

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Y1 - 1992/3/24

N2 - 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.

AB - 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.

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

Abstract

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