Browsing QF-Artigos by Author "f9fd7ebe-19f3-4743-a095-25618461fe10"
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Chiral information harvesting in helical poly(acetylene) derivatives using oligo(p-phenyleneethynylene)s as spacers
Fernández Villar, Zulema; Fernández Rodríguez, Berta; Quiñoá Cabana, Emilio; Riguera Vega, Ricardo; Freire Iribarne, Félix Manuel (Royal Society of Chemistry, 2020)A chiral harvesting transmission mechanism is described in poly(acetylene)s bearing oligo(p-phenyleneethynylene)s (OPEs) used as rigid achiral spacers and derivatized with chiral pendant groups. The chiral moieties induce ... -
Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance
Fernández Rodríguez, Berta; Rodríguez Riego, Rafael; Quiñoá Cabana, Emilio; Riguera Vega, Ricardo; Freire Iribarne, Félix Manuel (American Chemical Society, 2019-03-13)The role of the main dihedral angles in the electronic circular dichroism (ECD) spectra of poly(phenylacetylene)s (PPAs) was estimated by using time-dependent density functional theory (TD-DFT) for oligo(phenylacetylene)s ... -
Dissociation of a Strong Acid in Neat Solvents: Diffusion Is Observed after Reversible Proton Ejection Inside the Solvent Shell
Veiga Gutiérrez, Manoel; Brenlla, Alfonso; Carreira Blanco, Carlos; Fernández Rodríguez, Berta; Kovalenko, Sergey A.; Rodríguez-Prieto, Flor; Mosquera González, Manuel; Pérez Lustres, José Luis (American Chemical Society, 2013)Strong-acid dissociation was studied in alcohols. Optical excitation of the cationic photoacid N-methyl-6-hydroxyquinolinium triggers proton transfer to the solvent, which was probed by spectral reconstruction of picosecond ... -
Firefly luciferin precursor 2-cyano-6-hydroxybenzothiazole: Fluorescence à la carte controlled by solvent and acidity
Jadhav, Ankita S.; Carreira Blanco, Carlos; Fernández Rodríguez, Berta; González Fernández, Sonia; Malkhede, Dipalee D.; Mosquera González, Manuel; Ríos Rodríguez, María del Carmen; Rodríguez-Prieto, Flor (Elsevier, 2020)2-Cyano-6-hydroxybenzothiazole (CBTOH) is a key intermediate in the biosynthesis of D-luciferin, also used for its chemical synthesis and as luciferin bioluminescence precursor for chemical analysis. We characterized CBTOH ... -
Fluorescence quenching of the N-methylquinolinium cation by pairs of water or alcohol molecules
Rodríguez-Prieto, Flor; Costa Corbelle, Carlos; Fernández Rodríguez, Berta; Ríos Rodríguez, M. Carmen; Mosquera González, Manuel (2018)N-Methylquinolinium cation (MQ+) in its first-excited singlet state is a strong oxidant commonly used as a photosensitizer, whose fluorescence is therefore quenched by electron donors. Interestingly, the fluorescence of ... -
From Oligo(Phenyleneethynylene) Monomers to Supramolecular Helices: The Role of Intermolecular Interactions in Aggregation
Fernández Rodríguez, Berta; Fernández Villar, Zulema; Quiñoá Cabana, Emilio; Freire Iribarne, Félix Manuel (MDPI, 2021)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 ... -
Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study
Baranowska, Angelika; Fernández Rodríguez, Berta; Sadlej, Andrzej J. (Springer, 2011)A detailed study of the interaction energies and interaction-induced electric dipole properties in model linear hydrogen cyanide complexes (HCN) m (m = 2–4) is carried out within the finite field HF SCF, MP2, CCSD and ... -
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals
Ferro Costas, David; Martínez Núñez, Emilio; Rodríguez Otero, Jesús; Cabaleiro Lago, Enrique Manuel; Estévez, Carlos M.; Fernández Rodríguez, Berta; Fernández Ramos, Antonio; Vázquez Rodríguez, Saulo Angel (American Chemical Society, 2018-05-15)The potential energy surface involved in the thermal decomposition of 1-propanol radicals was investigated in detail using automated codes (tsscds2018 and Q2DTor). From the predicted elementary reactions, a relevant reaction ... -
Merging supramolecular and covalent helical polymers: four helices within a single scaffold
Fernández Villar, Zulema; Fernández Rodríguez, Berta; Quiñoá Cabana, Emilio; Freire Iribarne, Félix Manuel (ACS Publications, 2021)Supramolecular and covalent polymers share multiple structural effects such as chiral amplification, helical inversion, sergeants and soldiers, or majority rules, among others. These features are related to the axial helical ... -
New approach for correcting noncovalent interactions in semiempirical quantum mechanical methods: the importance of multiple-orientation sampling
Pérez Tabero, Sergio; Fernández Rodríguez, Berta; Cabaleiro Lago, Enrique Manuel; Martínez Núñez, Emilio; Vázquez Rodríguez, Saulo Angel (ACS Publications, 2021)A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in ... -
Polymeric Helical Structures à la Carte by Rational Design of Monomers
Cobos Cabrera, Scarlet Katherine; Rodríguez Riego, Rafael; Domarco Álvarez, Olaya; Fernández Rodríguez, Berta; Quiñoá Cabana, Emilio; Riguera Vega, Ricardo; Freire Iribarne, Félix Manuel (American Chemical Society, 2020)Preparation of helical structures à la carte by monomer design of dynamic helical polymers such as poly(phenylacetylene)s (PPAs) is a difficult task due to conformational freedom of the polyene backbone. Herein, we study ... -
Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra
Fernández Rodríguez, Berta; Rodríguez Riego, Rafael; Rizzo, Antonio; Quiñoá Cabana, Emilio; Riguera Vega, Ricardo; Freire Iribarne, Félix Manuel (Wiley, 2018)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 ...