AM1 Calculations of Spin Distribution in Hydroxyanthrasemiquinones

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Title:AM1 Calculations of Spin Distribution in Hydroxyanthrasemiquinones
Creators:
Breza, Martin
Brezová, Vlasta
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 60, 7, pp. 1081-1093

Abstract

<p>The AM1 method was used to obtain the optimum geometries of hydroxyanthrasemiquinones. The relation between the spin distribution data obtained by analysis of EPR spectra and by AM1 calculations depends on the position of the C atom within the aromatic skeleton, on its spin density sign and on its position relative to OH substituents. Complete annihilation of higher spin state contaminations is insufficient to eliminate the significant discrepancies between the theoretical and experimental data.

Title:AM1 Calculations of Spin Distribution in Hydroxyanthrasemiquinones
Creators:
Breza, Martin
Brezová, Vlasta
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:60
Number:7
Page Range:pp. 1081-1093
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19951081UNSPECIFIED
ID Code:804
Item Type:Article
Deposited On:06 Feb 2009 17:04
Last Modified:06 Feb 2009 16:04

Citation

Breza, Martin; Brezová, Vlasta (1995) AM1 Calculations of Spin Distribution in Hydroxyanthrasemiquinones. Collection of Czechoslovak Chemical Communications, 60 (7). pp. 1081-1093. ISSN 0010-0765

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