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

Cite this

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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",

month = sep,

doi = "10.1023/B:JORY.0000029818.45976.b0",

language = "English",

volume = "44",

pages = "803--812",

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.

PY - 2003/9

Y1 - 2003/9

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

UR - https://www.scopus.com/pages/publications/3543073630

U2 - 10.1023/B:JORY.0000029818.45976.b0

DO - 10.1023/B:JORY.0000029818.45976.b0

M3 - Article

AN - SCOPUS:3543073630

SN - 0022-4766

VL - 44

SP - 803

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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