Search results for " s.p.a."
showing 10 items of 253 documents
Definition of the chalcogen bond (IUPAC Recommendations 2019)
2019
Abstract This recommendation proposes a definition for the term “chalcogen bond”; it is recommended the term is used to designate the specific subset of inter- and intramolecular interactions formed by chalcogen atoms wherein the Group 16 element is the electrophilic site.
Polyaminocyclodextrin nanosponges: synthesis, characterization and pH-responsive sequestration abilities
2016
New pH-responsive nanosponges were obtained by reacting four different polyaminocyclodextrins with heptakis-(6-bromo)-(6-deoxy)-β-cyclodextrin. The materials obtained were characterized by various techniques (FT-IR, potentiometric titration, differential scanning calorimetry (DSC), porosimetry (BET), 13C{1H} CP-MAS NMR). Their adsorption abilities at different pH values were verified towards a suitable set of model guests, and seem mainly controlled by electrostatic interactions, as a function of the protonation/charge status of the polymer matrix. By contrast, data positively point out a lesser importance assumed by the induced-fit effect, important in affecting the formation of host–guest…
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
2017
In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is…
Aggregation in aqueous media of tri-block copolymers tuned by the molecular selectivity of cyclodextrins
2009
The water + cyclodextrin + poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) mixtures have been investigated to explore the temperature effect on the aggregation of the copolymer in the presence of cyclodextrins (CDs). The CDs with different cavity sizes were chosen because they may include either the hydrophilic poly(ethylene oxides) block or both kinds of blocks. The differential scanning calorimetry and viscosity experiments straightforwardly evidenced that the critical micellar temperature is shifted to larger values by adding a CD which is able to include the middle poly(propylene oxide) block while it is not influenced by the presence of CD which is selective to the poly…
Electrospray ion mobility mass spectrometry of positively charged sodium bis[2-ethythexyl)sulfosuccinate aggregates.
2014
Collision cross-sections (CCS) of positively singly and multiply charged aggregates of the surfactant sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) in the gas phase have been measured by quadrupole ion mobility time-of-flight mass spectrometry. Calibration of the observed drift times to the CCS of the AOTNa non-covalent aggregates was achieved by collecting, under the same experimental conditions, the drift times of a range of singly and multiply charged polyalanine peptides whose CCS had been obtained by conventional ion mobility spectrometry. Together with an obvious increase of the aggregate cross-section with the aggregation number, it was found that the aggregate cross-section increa…
Halogen bonding enhances nonlinear optical response in poled supramolecular polymers
2015
We demonstrate that halogen bonding strongly enhances the nonlinear optical response of poled supramolecular polymer systems. We compare three nonlinear optical chromophores with similar electronic structures but different bond-donating units, and show that both the type and the strength of the noncovalent interaction between the chromophores and the polymer matrix play their own distinctive roles in the optical nonlinearity of the systems. acceptedVersion Peer reviewed
Binding motif of ebselen in solution: Chalcogen and hydrogen bonds team up
2020
Ebselen (2-phenyl-1,2-benzoselenazol-3(2H)one), a glutathione peroxidase mimic, is active against several RNA viruses, among others the retrovirus responsible for the COVID-19 pandemic. In this paper 77Se and 1H NMR studies of ebselen are reported and they identify the chalcogen bond (ChB) and hydrogen bond (HB) that are central in the landscape of interactions formed by the compound in solution. The selenium atom and the hydrogen atom at the C7 carbon act as ChB and HB donors and the O and N atoms of neutral molecules function as acceptors. The ChB and HB give rise to a bifurcated supramolecular synthon, which fastens the interaction acceptor opposite to the N–Se covalent bond of the selen…
Binding abilities of new cyclodextrin-cucurbituril supramolecular hosts
2015
Various combined techniques (UV–vis spectrophotometry, isothermal titration calorimetry, thermogravimetry, ESI-MS mass spectrometry, polarimetry and 1H NMR spectroscopy) were used in order to study the interaction between a new combined supramolecular host, namely a bow-tie-structured cyclodextrin–cucurbituril association solely held by non-covalent interactions, and a suitably selected guest, namely the N-(p-nitrophenyl)-1,8-diaminooctane hydrochloride. In particular, the use of different techniques highlighted the peculiar features of the possible host–guest supramolecular interactions under different concentration conditions.
Química de coordinación de macrociclos con unidades 1H-pirazol
2016
Esta tesis doctoral se ha realizado dentro del campo de estudio de la química supramolecular y se ha basado en la síntesis de receptores macrocíclicos con unidades 1H-pirazol. Estos receptores pueden formar complejos de coordinación con cationes metálicos y complejos aniónicos con aniones inorgánicos de interés medioambiental mediante la formación de enlaces de hidrógeno intermoleculares. Los objetivos planteados para la realización de esta tesis doctoral son: - Síntesis y caracterización de macrocíclicos con unidades 1H-pirazol L1-L7. - Estudio de los receptores fluorescentes L1 y L2 con cationes de metales de transición. -Estudio de la interacción del receptor L3 con aniones de interés me…
Diseño, síntesis y caracterización de nuevos sistemas metalo-orgánicos basados en ligandos polifuncionales derivados del bis(imidazol-2-il)metano
2012
Tesis doctoral sobre el diseño y estudio de sistemas polinucleares de diferente dimensionalidad construidos mediante el ensamblaje de sencillos compuestos de coordinación. El estudio se centra en ligandos bis-imidazólicos con diferente funcionalización y los compuestos formados por coordinación con el catión cobre(II). Se realizaron estudios estructurales, espectroscópicos y magnéticos de los compuestos sintetizados y se creó una nueva especia bis(imidazólica), un nuevo ligando potencialmente tetradentado y se sintetizaron compuestos con el catión cobre (II).