Ab initio tools for the accurate prediction of the visible spectra of anthraquinones

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 67, Issue 2, 2007, Pages 334-341

  Jacquemin, Denis ^a   Wathelet, Valérie ^a   Preat, Julien ^a   Perpète, Eric A ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

Anthraquinone; TD DFT; UV vis spectra

Indexed keywords

DENSITY FUNCTIONAL THEORY; ERROR CORRECTION; LINEAR REGRESSION; METHANOL; ULTRAVIOLET SPECTROSCOPY;

ANTHRAQUINONES; MEAN SIGNED ERRORS; POLARIZABLE CONTINUUM MODEL (PCM);

AROMATIC COMPOUNDS;

ALCOHOL; ANTHRAQUINONE DERIVATIVE; SOLVENT;

ARTICLE; CHEMISTRY; MATHEMATICAL COMPUTING; ULTRAVIOLET SPECTROPHOTOMETRY;

ANTHRAQUINONES; ETHANOL; MATHEMATICAL COMPUTING; SOLVENTS; SPECTROPHOTOMETRY, ULTRAVIOLET;

EID: 34247475235     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.07.023     Document Type: Article

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