Search results for "bond"
showing 10 items of 3527 documents
Radiation induced generation of non-bridging oxygen hole center in silica: Intrinsic and extrinsic processes
2007
Abstract The generation of non-bridging oxygen hole center ( Si–O ) was investigated in a wide variety of natural (fused quartz) and synthetic silica samples exposed to different γ- and β-irradiation doses by looking at its optical bands. We distinguish two different generation processes: intrinsic associated with the cleavage of Si–O bond and characterized by a sublinear law and extrinsic due to the conversion of OH precursor characterized by a growth curve with a saturating tendency. The interplay between the two processes and the role of H are discussed.
Design, synthesis, and biological evaluation of thiophene analogues of chalcones.
2008
Chalcones are characterized by possessing an enone moiety between two aromatic rings. A series of chalcone-like agents, in which the double bond of the enone system is embedded within a thiophene ring, were synthesized and evaluated for antiproliferative activity and inhibition of tubulin assembly and colchicine binding to tubulin. The replacement of the double bond with a thiophene maintains antiproliferative activity and therefore must not significantly alter the relative conformation of the two aryl rings. The synthesized compounds were found to inhibit the growth of several cancer cell lines at nanomolar to low micromolar concentrations. In general, all compounds having significant anti…
Molecular recognition of nucleotides in water by scorpiand-type receptors based on nucleobase discrimination.
2014
Abstract: The detection of nucleotides is of crucial impor-tance because they are the basic building blocks of nucleicacids. Scorpiand-based polyamine receptors functionalizedwith pyridine or anthracene units are able to form stablecomplexes with nucleotides in water, based on coulombic,p–p stacking, and hydrogen-bonding interactions. This be-havior has been rationalized by means of an explorationwith NMR spectroscopy and DFT calculations. Binding con-stants were determined by potentiometry. Fluorescencespectroscopy studies have revealed the potential of these re-ceptors as sensors to effectively and selectively distinguishguanosine-5’-triphosphate (GTP) from adenosine-5’-triphos-phate (ATP…
Glycosylated macromolecular conjugates of antiviral drugs with a polyaspartamide.
2004
Two new polymeric conjugates for specific liver targeting were prepared by conjugation of sugar moieties and antiviral drugs to alpha, beta-poly[N-2-(hydroxyethyl)-DL-aspartamide] (PHEA). PHEA-galactopyranosylphenylthiocarbamide-mono-O-succinylganciclovir (conjugate 7) and PHEA-mannopyranosylphenylthiocarbamide-O-succinylacyclovir (conjugate 8) were synthesized according to a multi-step procedure which allowed for obtaining high product yield and process standardization. Conjugate 7 contained 7.5 and 8.5% of galactose and ganciclovir (substituent/repeating unit, mol/mol), respectively, and conjugate 8 contained 14.2 and 10.8% of mannose and acyclovir, respectively. In vitro studies demonstr…
Hydrogen bonded ferroelectric liquid crystal gels in freely suspended film geometry
2003
We study freely suspended films of smectic C* liquid crystalline gels by means of polarizing microscopy. The gel point of the system is determined from the suppression of flow in the films. The network of hydrogen bonds is mechanically fragile but stabilizes orientation patterns of the sample, in particular it stores the texture present during gelation. Electro-optical experiments are performed to study the dynamics of the sample reorientation under the influence of in-plane electric fields. Mesogen orientation and optical properties can be switched in electric fields of a few kV m−1. After removal of electric fields, the network restores the ‘frozen-in’ texture. This texture can be erased …
The mechanism of ionic diels-alder reactions. A dft study of the oxa-povarov reaction
2014
The mechanism of the oxa-Povarov reaction of a cationic aryl oxonium with cyclopentene and styrene has been studied using DFT methods at the B3LYP/6-31G* level as a reaction model of ionic Diels–Alder (I-DA) reactions. Oxa-Povarov reactions are initialized by an I-DA reaction between the cationic aryl oxonium and alkenes to yield the corresponding formal [4+ + 2] cycloadducts. The last step is a rapid loss of a proton giving chromans. While the I-DA reaction with cyclopentene takes place through a two-stage one-step mechanism, the presence of a phenyl substituent on styrene makes the mechanism of the I-DA reaction stepwise. An electron localization function (ELF) bonding analysis of selecte…
Thermodynamic Parameters for the Protonation of Poly(allylamine) in concentrated LiCl(aq) and NaCl(aq)
2004
The acid-base properties of poly(allylamine) (MW ) 15 kDa) were determined by potentiometry and calorimetry in aqueous solutions at t ) 25 °C. Potentiometric measurements were carried out in a wide range of ionic strengths (0.1 e I/molâL-1 e 5.0) in NaCl(aq) and LiCl(aq), while enthalpy changes for the protonation of poly(allylamine) were determined by calorimetry in the same ionic strength range but only in NaCl(aq). Analysis of the experimental data was carried out using two different models: the first based on a modified Henderson-Hasselbalch two parameter equation and the second on the three parameter equation proposed by Ho¨gfeldt. Protonation constants are given for both models and io…
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
2021
The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of 4 are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å3 and Z = 4. It crystallized in the orthorhombic crystal system and Pbca space group. The O…H, N…H, C…H, H…H and C…C intermolecular contacts which affect the crystal stability were quantitatively analyzed using Hirshfeld calculations. Their percentages were calculated to be 9.8, 15.8, 23.7, 46.4, and 1.6% from the whole contacts occurred in the cr…
Bisferrocenyl-functionalized pseudopeptides: access to separated ionic and electronic contributions for electrochemical anion sensing
2016
Pseudopeptidic receptors containing ferrocene fragments have been prepared and their response to a series of anions was measured by a voltammetry of microparticles methodology. Such water-insoluble compounds yield anion-assisted reversible solid-state oxidations differing in their open-circuit potential and their midpeak potential recorded in cyclic voltammetric measurements. The difference between those potentials provides the individual thermodynamic contributions of electron and proton transfer, revealing that the mechanism of an ion-sensitive electrode can differ in potentiometry and voltammetry. The studied receptors are potentially interesting for potentiometric sensing, showing relat…
Green Light-Emitting Solid-State Electrochemical Cell Obtained from a Homoleptic Iridium(III) Complex Containing Ionically Charged Ligands
2006
An efficient bluish-green light-emitting Ir(III) complex was prepared by introducing charged side groups onto phenylpyridine ligands. Green light emission with a first maximum at 487 nm (CIE coordinates x = 0.337 and y = 0.501) was observed from a single layer light-emitting electrochemical cell using this new complex; this is the lowest wavelength observed so far for devices based on ionic transition metal complexes.