Structure–Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes

We present an analysis of the optoelectronic properties of merocyanine dyes by means of valence bond self-consistent field (VBSCF), time-dependent Hartree-Fock (TD-HF), density functional theory (DFT), and high-level ab initio calculations. The electronic structure of merocyanines can be described a...

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Veröffentlicht in:	Journal of physical chemistry. C 2015-08, Vol.119 (31), p.17602-17611
Hauptverfasser:	Brückner, Charlotte, Walter, Christof, Stolte, Matthias, Braïda, Benoît, Meerholz, Klaus, Würthner, Frank, Engels, Bernd
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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