Calculation of thermochemical properties of conjugated radicals

Y. B. Vysotsky; V. S. Bryantsev

doi:10.1002/qua.10545

Calculation of thermochemical properties of conjugated radicals

Y. B. Vysotsky, V. S. Bryantsev

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13 Scopus citations

Abstract

Heat of formation for 30 conjugated hydrocarbon radicals were calculated within the framework of an unrestricted Hartree-Fock method using the same set of π-Hamiltonian parameters for systems with closed and open electronic shell. Based on π-electronic perturbation theory, the model of aromatic annelation and radical CH₂ substitution of neutral molecules was developed. The proposed model makes it possible to obtain thermochemical properties of radicals on the basis of calculated or experimental data for less lengthy analogues. Direct calculation and results based on perturbation theory agree closely with each other and with experiment.

Original language	English
Pages (from-to)	123-135
Number of pages	13
Journal	International Journal of Quantum Chemistry
Volume	96
Issue number	2
DOIs	https://doi.org/10.1002/qua.10545
State	Published - Jan 15 2004
Externally published	Yes

Keywords

Aromatic annelation model
Heat of formation of conjugated hydrocarbon radicals
Perturbation theory
Substituent effects
Superposition additive approach

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10.1002/qua.10545

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abstract = "Heat of formation for 30 conjugated hydrocarbon radicals were calculated within the framework of an unrestricted Hartree-Fock method using the same set of π-Hamiltonian parameters for systems with closed and open electronic shell. Based on π-electronic perturbation theory, the model of aromatic annelation and radical CH2 substitution of neutral molecules was developed. The proposed model makes it possible to obtain thermochemical properties of radicals on the basis of calculated or experimental data for less lengthy analogues. Direct calculation and results based on perturbation theory agree closely with each other and with experiment.",

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AB - Heat of formation for 30 conjugated hydrocarbon radicals were calculated within the framework of an unrestricted Hartree-Fock method using the same set of π-Hamiltonian parameters for systems with closed and open electronic shell. Based on π-electronic perturbation theory, the model of aromatic annelation and radical CH2 substitution of neutral molecules was developed. The proposed model makes it possible to obtain thermochemical properties of radicals on the basis of calculated or experimental data for less lengthy analogues. Direct calculation and results based on perturbation theory agree closely with each other and with experiment.

KW - Aromatic annelation model

KW - Heat of formation of conjugated hydrocarbon radicals

KW - Perturbation theory

KW - Substituent effects

KW - Superposition additive approach

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Calculation of thermochemical properties of conjugated radicals

Abstract

Keywords

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