Substituent effects on hyperfine coupling constants analyzed in terms of π-bound electron perturbation theory

Yu B. Vysotskii; V. S. Bryantsev

doi:10.1023/B:JORY.0000029818.45976.b0

Substituent effects on hyperfine coupling constants analyzed in terms of π-bound electron perturbation theory

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Abstract

Substituent effects on the hyperfine interaction (hfi) constants of hydrocarbon, quinone, aza-, and hydroazaaromatic radicals are analyzed in terms of π-bound electron perturbation theory. For odd alternant radicals, substituent effects are described in terms of second-order perturbation theory using a quadratic dependence on the constants of the substituents. The results of the calculation agree well with the available experimental data.

Original language	English
Pages (from-to)	803-812
Number of pages	10
Journal	Journal of Structural Chemistry
Volume	44
Issue number	5
DOIs	https://doi.org/10.1023/B:JORY.0000029818.45976.b0
State	Published - Sep 2003
Externally published	Yes

Keywords

ESR hfi constants
Perturbation theory
Radicals with conjugated bonds
Substituent effects

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10.1023/B:JORY.0000029818.45976.b0

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title = "Substituent effects on hyperfine coupling constants analyzed in terms of π-bound electron perturbation theory",

abstract = "Substituent effects on the hyperfine interaction (hfi) constants of hydrocarbon, quinone, aza-, and hydroazaaromatic radicals are analyzed in terms of π-bound electron perturbation theory. For odd alternant radicals, substituent effects are described in terms of second-order perturbation theory using a quadratic dependence on the constants of the substituents. The results of the calculation agree well with the available experimental data.",

keywords = "ESR hfi constants, Perturbation theory, Radicals with conjugated bonds, Substituent effects",

author = "Vysotskii, {Yu B.} and Bryantsev, {V. S.}",

year = "2003",

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volume = "44",

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journal = "Journal of Structural Chemistry",

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T1 - Substituent effects on hyperfine coupling constants analyzed in terms of π-bound electron perturbation theory

AU - Vysotskii, Yu B.

AU - Bryantsev, V. S.

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N2 - Substituent effects on the hyperfine interaction (hfi) constants of hydrocarbon, quinone, aza-, and hydroazaaromatic radicals are analyzed in terms of π-bound electron perturbation theory. For odd alternant radicals, substituent effects are described in terms of second-order perturbation theory using a quadratic dependence on the constants of the substituents. The results of the calculation agree well with the available experimental data.

AB - Substituent effects on the hyperfine interaction (hfi) constants of hydrocarbon, quinone, aza-, and hydroazaaromatic radicals are analyzed in terms of π-bound electron perturbation theory. For odd alternant radicals, substituent effects are described in terms of second-order perturbation theory using a quadratic dependence on the constants of the substituents. The results of the calculation agree well with the available experimental data.

KW - ESR hfi constants

KW - Perturbation theory

KW - Radicals with conjugated bonds

KW - Substituent effects

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EP - 812

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

IS - 5

ER -

Substituent effects on hyperfine coupling constants analyzed in terms of π-bound electron perturbation theory

Abstract

Keywords

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