RT Journal Article
T1 Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra
A1 Fernández Rodríguez, Berta
A1 Rodríguez Riego, Rafael
A1 Rizzo, Antonio
A1 Quiñoá Cabana, Emilio
A1 Riguera Vega, Ricardo
A1 Freire Iribarne, Félix Manuel
K1 Helical Sense
K1 Electron Circular Dichroism
K1 Poly(phenylacetylene)s
K1 Computational Study
K1 TD-DFT
AB 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
PB Wiley
SN 1433-7851
YR 2018
FD 2018
LK http://hdl.handle.net/10347/18878
UL http://hdl.handle.net/10347/18878
LA eng
NO B. Fernández, R. Rodríguez, A. Rizzo, E. Quiñoá, R. Riguera, F. Freire, Angew. Chem. Int. Ed. 2018, 57, 3666
NO This is the peer reviewed version of the following article: B. Fernández, R. Rodríguez, A. Rizzo, E. Quiñoá, R. Riguera, F. Freire, Angew. Chem. Int. Ed. 2018, 57, 3666, which has been published in final form at https://doi.org/10.1002/anie.201713164. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
NO We also thank the MEIyC [CTQ2014-61470-EXP, CTQ2015-70519-P, FPI (R. Rodríguez)], XUGA(GRC2014/040, Centro singular de investigación de Galiciaacreditation 2016-2019, GRC2014/040, and Axuda paraConsolidación e Estruturación de Unidades de InvestigaciónCompetitivas do SUG, ED431C 2017/17) and the EuropeanUnion (ERDF) for financial support
DS Minerva
RD 22 abr 2026