RT Journal Article
T1 From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation
A1 Fernández Rodríguez, Berta
A1 Fernández Villar, Zulema
A1 Quiñoá Cabana, Emilio
A1 Freire Iribarne, Félix Manuel
K1 Oligo(phenyleneethynylene)
K1 Monomer aggregation
K1 Supramolecular helices
K1 Density functional theory and time-dependent density functional theory calculations
K1 Geometry optimizations
K1 Absorption spectra
K1 Electron circular dichroism spectra
AB Supramolecular helices that arise from the self-assembly of small organic molecules via non-covalent interactions play an important role in the structure and properties of the corresponding materials. Here we study the supramolecular helical aggregation of oligo(phenyleneethynylene) monomers from a theoretical point of view, always guiding the studies with experimentally available data. In this way, by systematically increasing the number of monomer units, optimized n-mer geometries are obtained along with the corresponding absorption and circular dichroism spectra. For the geometry optimizations we use density functional theory together with the B3LYP-D3 functional and the 6–31G** basis set. For obtaining the spectra we resort to time-dependent density functional theory using the CAM-B3LYP functional and the 3–21G basis set. These combinations of density functional and basis set were selected after systematic convergence studies. The theoretical results are analyzed and compared to the experimentally available spectra, observing a good agreement
PB MDPI
YR 2021
FD 2021
LK http://hdl.handle.net/10347/26741
UL http://hdl.handle.net/10347/26741
LA eng
NO Molecules 2021, 26(12), 3530; https://doi.org/10.3390/molecules26123530
NO This research was funded by Ministerio de Ciencia e Innovación, grant number PID2019-107307RB-100; Xunta de Galicia, grants number and ED431C 2018/30, ED431C 2017/17 and ED431G 2019/03; and the European Regional Development Fund (ERDF)
DS Minerva
RD 24 abr 2026