Premium
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 international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201713164
Subject(s) - phenylacetylene , spectral line , circular dichroism , polyene , helix (gastropod) , spectrum (functional analysis) , electron , density functional theory , sense (electronics) , time dependent density functional theory , chemistry , crystallography , molecular physics , physics , materials science , computational chemistry , quantum mechanics , ecology , organic chemistry , snail , biology , catalysis , biochemistry
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.