Raman dispersion and intermolecular interactions in unsubstituted thiophene oligomers

Article Abstract:

A combination of the scattering Raman spectra and density functional theory calculations are used to analyze the Raman dispersion and intermolecular interactions of several unsubstituted thiophene oligomers. The results demonstrate that the intensities, as well as the frequencies are highly affected by the intermolecular interactions, which also has a strong impact on the conjugation length of the oligomers.

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The effect of intermolecular dipole-dipole interaction on Raman spectra of polyconjugated molecules: density functional theory simulations and mathematical models

Article Abstract:

The effect of intermolecular dipole-dipole interactions on Raman spectra of polyconjugated molecules and also the behavior of push-pull polyenes are analyzed. Density functional theory (DFT) calculations are in good agreement with the mathematical models that are used for predicting the effect of intermolecular interactions on the vibrational spectra.

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Pi-Stacking in charged thiophene oligomers

Article Abstract:

Extensive ab initio quantum chemistry methods were used to investigate the pi-stacking of oxidized thiophene oligomers. The calculations provided a detailed description of the mechanisms and the energies involved in the dimerization phenomenon and highlighted the role and importance of the environment in the stabilization of the stacks.

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