A comparative study of the absorption spectra of o-aminophenols using different quantum-chemical methods

The electron-excited states of o -aminophenol and its derivatives are calculated using the INDO method with a special spectroscopic parametrization and the method based on the density functional theory (ADF code). The results of quantum-chemical calculations are compared with the absorption spectra...

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Bibliographic Details
Published inRussian physics journal Vol. 54; no. 12; pp. 1299 - 1303
Main Authors Artyukhov, V. Ya, Bazyl’, O. K., Mayer, G. V.
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.05.2012
Springer
Subjects
Chemical properties
Comparative analysis
Condensed Matter Physics
Hadrons
Heavy Ions
Lasers
Mathematical and Computational Physics
Methods
Nuclear Physics
Nuclear radiation
Optical Devices
Optics
Optics and Spectroscopy
Photonics
Physics
Physics and Astronomy
Theoretical
quantum-chemical calculations
electron-excited states
electron absorption spectra
aminophenol derivatives
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Summary:The electron-excited states of o -aminophenol and its derivatives are calculated using the INDO method with a special spectroscopic parametrization and the method based on the density functional theory (ADF code). The results of quantum-chemical calculations are compared with the absorption spectra of the compounds under study. It is found that the INDO method used for examination of the photophysics of organic molecules provides good results on the energies and intensities of radiation electron transitions in the foregoing compounds.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-012-9746-0