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Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra
Author(s) -
Fernández Berta,
Rodríguez Rafael,
Rizzo Antonio,
Quiñoá Emilio,
Riguera Ricardo,
Freire Félix
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201713164
Subject(s) - phenylacetylene , circular dichroism , spectral line , chemistry , polyene , helix (gastropod) , density functional theory , sense (electronics) , crystallography , electron , spectrum (functional analysis) , molecular physics , physics , computational chemistry , quantum mechanics , organic chemistry , ecology , snail , biology , catalysis
The calculated ECD spectrum (time‐dependent density functional theory TD‐DFT) for small oligomers of polyphenylacetylenes (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.