Chromophores of neutral and dicationic thiophene-based oligomers - A study by first-principle methods

Dyes and Pigments

Volumn 79, Issue 2, 2008, Pages 126-139

  Fabian, Jürgen ^a   Hartmann, Horst ^a  

^a DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Bridged thiophene dications; Density functional and time dependent density functional theory calculations; Electronic excitation; Molecular and electron structure; Neutral and dicationic oligothiophenes; Nucleus independent chemical shift; Spin restricted and spin unrestricted Kohn Sham calculations; Visible and near infrared absorption

Indexed keywords

BOND LENGTH; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR STRUCTURE; OLIGOMERS;

OLIGOTHIOPENES; SEMIEMPIRICAL METHODS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

CHROMOPHORES;

ABSORPTION; DENSITY; OLIGOMER;

EID: 42749089000     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.dyepig.2008.01.014     Document Type: Article

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