Torsional effects on excitation energies of thiophene derivatives induced by β-substituents: Comparison between time-dependent density functional theory and approximated coupled cluster approaches

Journal of Computational Chemistry

Volumn 29, Issue 3, 2008, Pages 451-457

  Piacenza, M ^a   Della Sala, F ^a   Fabiano, E ^a,c   Maiolo, T ^b   Gigli, G ^a  

^a NATIONAL NANOTECHNOLOGY LABORATORY   (Italy)

^b UNIVERSITY OF SALENTO   (Italy)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Coupled cluster; Density functional theory; Excited state; Oligothiophenes; Torsional potential

Indexed keywords

CLUSTER ANALYSIS; DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; EXCITED STATES; SUBSTITUTION REACTIONS; THIOPHENE;

COUPLED CLUSTERS; DIOXYGENATED TERTHIOPHENES; OLIGOTHIOPHENES; TORSIONAL EFFECTS; TORSIONAL POTENTIAL;

DERIVATIVES;

THIOPHENE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CLUSTER ANALYSIS; COMPARATIVE STUDY; CONFORMATION; ELECTRON; TIME;

CLUSTER ANALYSIS; ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; THIOPHENES; TIME FACTORS;

EID: 38549112994     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20804     Document Type: Article

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