Electronic circular dichroism provides useful information on the electronic excited states of macromolecules. However, full interpretation and assignment of the observed transitions requires a detailed understanding of the electronic excited states of these macromolecules, which is a challenge to contemporary computational chemistry. In this presentation, I will describe these calculations and their application to helical peptides, helical oligoureas and helical nanotubes constructed from amino acid derivatives of naphthalene diimide, through hydrogen bonding. A combination of <i>ab initio</i> quantum chemical calculations on the monomers and calculations using exciton theory can provide new insight into the electronic structure of helical, nano-scale systems.

Computing excitons in helical peptides and nanotubes

256th National Meeting (2018)

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