Search results for "BOND"
showing 10 items of 3527 documents
Butene Isomerization and Double-Bond Migration on the H-ZSM-5 Outer Surface: A Density Functional Theory Study
2011
Isomerization of trans-but-2-ene to cis-but-2-ene and double bond migration of trans-but-2-ene to but-1-ene have been investigated by means of density functional theory calculations on a suitable model of H-ZSM-5 surface. The study has been afforded on outer surface sites by considering the hydroxyl group of either a SiO2(OH)2 or a AlO2H(OH)2 moiety. On these outer surface sites, one alkoxide species occurs as a stable intermediate both along the isomerization and double bond migration pathways. The latter process could also occur via a single-step mechanism, which involves a six-center transition state. The energy barriers of the outer surface processes above do not take any advantage by t…
Identification of the reaction products of (2'-5')oligoadenylate synthetase in the marine sponge.
1998
Previously we reported on the presence of a high (2'-5')oligoadenylate synthetase activity in the marine sponge Geodia cydonium [Kuusksalu, A., Pihlak, A., Muller, W. E. G. & Kelve, M. (1995) Eur. J. Biochem. 232, 351-357]. The presence of (2'-5')oligoadenylates [(2'-5')A] in crude sponge extract was shown by radioimmunoassay and by their HPLC comigration with authentic (2'-5')A oligomers. In addition, the sponge (2'-5')oligoadenylates displayed biological activity, as determined by inhibition studies of protein biosynthesis in rabbit reticulocyte lysate. In the present study individual (2'-5')oligoadenylates synthesized by sponge enzyme were separated by HPLC. The exact composition of ever…
2-Acylamino- and 2,4-bis(acylamino)pyrimidines as supramolecular synthons analysed by multiple non-covalent interactions. DFT, X-ray diffraction, and…
2012
Intermolecular interactions of ten 2-acylamino and 2,4-bis(acylamino)pyrimidines (7 of which are previously unknown) have been investigated by X-ray structural, quantum chemical (DFT), and NMR spectral methods. Especially the concentration dependencies of the (1)H NMR chemical shifts and titrations with other molecules capable of multiple hydrogen bonding provided useful information regarding their association via triple or quadruple hydrogen bonding, which is controlled by the conformational preferences of 2-acylamino- and 2,4-bis(acylamino)pyrimidines. On comparison of the properties of 2-acylamino- and 2,4-bis(acylamino)pyrimidines with the corresponding pyridines, an additional nitrogen…
Structural modifications in an irradiated ethylene-vinyl alcohol copolymer
1982
Extraction experiments and calorimetric measurements have been performed, on a commercial ethylene-vinyl alcohol copolymer irradiated in the dose range 0–20 Mrad.
Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex
2018
Abstract The reaction of bis(isocyanide)palladium complex cis-[PdCl2(CNXyl)2] (Xyl=2,6-Me2C6H3) with excess of 4,5-dichlorobenzene-1,2-amine in a C2H4Cl2/MeOH mixture affords monocationic bis(diaminocarbene) complex cis-[PdClC{(NHXyl)=NHC6H2Cl2 NH2}{C(NHXyl)=NHC6H2Cl2NH2}]Cl (3) in moderate yield (42%). Complex 3 exists in the solid phase in the H-bonded dimeric associate of two single charged organometallic cations and two chloride anions according to X-ray diffraction data. The Hirshfeld surface analysis for the X-ray structure of 3 reveals that the crystal packing is determined primarily by intermolecular contacts H–Cl, H–H, and H–C. The intermolecular hydrogen bonds N–H···Cl and C–H···C…
Structure and dynamics of dibutylphosphate/n-propylamine ionic liquid: A multi-scale theoretical study
2021
Abstract Owing to the amphiphilic nature of their constituent molecules, binary mixtures of pure liquid surfactants are usually characterized by enhanced nano-segregation and thus can exhibit interesting transport properties and complex macroscopic behavior. In this ambit it was recently shown by Turco Liveri et al. (2018) that mixtures of short aliphatic chains compounds at room temperature, such as dibutyl phosphate (DBP) and n-propylamine (PA) liquids, display ionic liquid–like behavior ascribed to phosphate-to-amine proton transfer. To gain a detailed molecular picture of the system structure and dynamics and to understand the molecular mechanisms at the basis of the observed behavior, …
Synthesis, modelling and characterisation of novel non-linear optical polymer containing indandionylpyridinium betaine units
1999
Abstract In the present article we report about the synthesis, quantum chemical model calculations and non-linear optical characterisation of a novel polyurethane based polymer — a bipolar organic compound N -(indan-1,3-dion-2-yl)-4- N ′, N ′-dialkyaminopyridinium betaine (IPB) containing charged electron donor and electron acceptor groups covalently bonded to polyurethane polymer backbone. This newly synthesised IPB containing polymer can be regarded as a promising thermally stable organic non-linear optical material with a long time performance for photonics applications.
Determination of χ from liquid-liquid phase data in ternary polymer systems (solvent/polymer/polymer) with hydrogen bonding
2008
Two different models accounting for the dependences of χ and g interaction parameters on both temperature and composition have been applied to different ternary polymer systems (TPS) solvent(1)/polymer(2)/polymer(3). The ana- lyzed TPS have consisted on ten different polymer mixtures in chloroform as common solvent that can specifically interact via hydrogen bond. Experimental ternary phase diagrams determined by liquid chromatography were taken from literature. The application of the two models to the experimental data have served to obtain χij and gij interaction parameters for all the binary ij (ij = 12, 13, 23) interactions established between the three components of the system, with si…
Synthesis, properties and processability of a new class of semirigid liquid crystalline copolyesteramides
1995
Abstract A new family of semirigid main chain liquid crystalline polymers (LCPs), referred to as SBAN, characterized by fairly good processability and mechanical properties, and improved thermal resistance, have been synthesized by the melt polycondensation of sebacic acid (S), 4,4′-dihyhxybiphenyl (B), 4-aminobenzoic acid (A), and 2-hydroxy-6-naphthoic acid (N), in a wide range of compositions. The molar concentration of the A ahd N units, in these LCPs must be kept lower than ca 40 and 60%, respectively, in order to avoid the formation of homopolymeric blocks, which impair spinnability. The presence of A units grants the formation of hydrogen bonds between neighboring macromolecules, and …
Photocleavable microcapsules built from photoreactive nanospheres.
2005
We show how photo-cross-linking of nanoparticles within the micrometer-sized thin oil shell of water-oil-water emulsion droplets leads to a new species of optically addressable microcontainers. The inner water droplet of these emulsions may contain drugs, dyes, or other water-soluble components, leading to filled containers. The thickness, mechanical stability, and light resistance of the container walls can be controlled in a simple way by the amount and adjustable photoreactivity of the nanoparticles. Importantly, the chemical bonds between the nanoparticles constituting the microcapsule shell can be cleaved photochemically by irradiation with UV light. This optically controlled destructi…