Angewandte Chemie - International Edition
Angewandte Chemie - International Edition
5 years ago

Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra

Berta Fernández, Emilio Quiñoá, Rafael Rodríguez, Antonio Rizzo, Ricardo Riguera, Felix Freire
The calculated ECD spectrum (time-dependent density functional theory TD-DFT) for small oligomers of poly(phenylacetylene)s (PPAs) show a very good match with the experimental spectra of the PPA polymers, particularly with the first Cotton band associated to the helical sense of the internal polyenic backbone. This has been proven with a series of PPAs representative of cis-cisoidal, cis-transoidal, compressed and stretched polyene backbones, with identical or opposite internal/external rotational senses and allows the prediction of the helical sense of the internal helix of a PPA directly from its CD spectra.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201713164

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