Molecular modeling of crystalline oligothiophenes: Testing and development of improved force fields

Article Abstract:

The results of an extensive test of different force field models for crystalline oligothiophenes are presented. The models are mostly based on MM3 for intramolecular degrees of freedom but are depended on ab initio calculations for their inter-ring torsion potential and the molecular charge distribution. It is found that the point charge model yields satisfactory results for most systems.

Molecular structure, Molecular modeling

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Modeling of molecular packing and conformation in oligofluorenes

Article Abstract:

The application of molecular modeling to study problems related to the packing and conformation of oligofluorene molecules in the solid state is described. The simulations have shown that this configuration is sterically and energetically unfavorable so that formation of an excimer following optical excitation appears to be unlikely.

Molecular dynamics, Monte Carlo method, Monte Carlo methods

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Electronic excitation of polyfluorenes: A theoretical study

Article Abstract:

A systematic, theoretical investigation on structure-property correlations in polyfluorenes (PFs) derived from the chain morphology, oligomer length and chemical substituent is presented. The results estimated the energy gaps of the PFs by extrapolations from excitation energies of oligofluorenes up to 21 fluorenone units.

Exciton theory, Excitons, Vibrational spectra

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