Western Kentucky University

Poster Title

Predicting Heterogeneously Broadened Line-Shapes for Conjugated Oligomers

Institution

Western Kentucky University

Abstract

This research explored the relationship between the optical properties of conjugated chromophores and their molecular configuration. We used electronic structure calculations to determine the ground and excited state energies of a family of conjugated chromophores as a function of their nuclear geometries. Monte Carlo sampling techniques were used to model the heterogeneous distribution of electronic transition frequencies and oscillator strengths that determine the line-shape of the UV/vis absorption spectra of these chromophores. One goal of this research was to develop a well-defined set of computational procedures for predicting how the optical properties of a conjugated chromophore can be controlled by he incorporation of different chemical substituents; we envisioned that this information could be useful to synthetic chemists in the design of novel chromophores with specific optical properties.

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Predicting Heterogeneously Broadened Line-Shapes for Conjugated Oligomers

This research explored the relationship between the optical properties of conjugated chromophores and their molecular configuration. We used electronic structure calculations to determine the ground and excited state energies of a family of conjugated chromophores as a function of their nuclear geometries. Monte Carlo sampling techniques were used to model the heterogeneous distribution of electronic transition frequencies and oscillator strengths that determine the line-shape of the UV/vis absorption spectra of these chromophores. One goal of this research was to develop a well-defined set of computational procedures for predicting how the optical properties of a conjugated chromophore can be controlled by he incorporation of different chemical substituents; we envisioned that this information could be useful to synthetic chemists in the design of novel chromophores with specific optical properties.