Search results for "Chemical engineering"
showing 10 items of 5892 documents
Understanding the domino reaction between 1-diazopropan-2-one and 1,1-dinitroethylene. A molecular electron density theory study of the [3 + 2] cyclo…
2017
The reaction between 1-diazopropan-2-one and 1,1-dinitroethylene has been studied using the Molecular Electron Density Theory (MEDT) at the B3LYP/6-31G(d,p) computational level. This reaction comprises two domino processes initialised by a common [3 + 2] cycloaddition (32CA) reaction yielding a 1-pyrazoline, which participates in two competitive reaction channels. Along channel I, 1-pyrazoline firstly tautomerises to a 2-pyrazoline, which by a proton abstraction and spontaneous loss of nitrite anion yields the final pyrazole, while along channel II, the thermal extrusion of the nitrogen molecule in 1-pyrazoline gives a very reactive diradical intermediate which quickly yields the final gem-…
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes
2017
Indexación: Scopus. The [3 + 2] cycloaddition (32CA) reaction of C-phenyl-N-tert-butylnitrone with 1,2-cyclohexadiene (CHDE), a strained allene, has been studied within Molecular Electron Density Theory (MEDT) at the DFT B3LYP/6-311G(d,p) computational level. This non-polar 32CA reaction, which takes place through a non-concerted two-stage one-step mechanism, proceeds with a moderate Gibbs free activation energy of 22.7 kcal mol-1, and presents low stereo- and regioselectivities. The reaction begins by the creation of a pseudoradical center at the central carbon of the strained allene with a relatively low energy cost, which immediately promotes the formation the first C-C single bond. This…
DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate
2018
A Molecular Electron Density Theory (MEDT) study of the regio- and stereoselectivity of the [3 + 2] cycloaddition (32CA) reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate was carried out using the B3LYP/6-31G(d) method. In order to test the method dependence for the most favorable reaction path leading to the 1H-substituted 6-exo cycloadduct (CA) various functionals using higher basis sets were taken into consideration in the gas phase. An analysis of the energetic parameters indicates that the reaction path leading to 6-exo CA are kinetically as well as thermodynamically favored in the gas phase, THF and ethanol. The calculated energetic parame…
Polyamide-Based Fibers Containing Microwave-Exfoliated Graphite Nanoplatelets
2016
Exfoliated Graphite NanoPlatelets (GNP) have been obtained from Graphite Intercalation Compounds (GIC) subjected to thermal and microwave treatments. Accurate morphological and structural characterization of obtained GNP, performed to compare the degree of exfoliation, show that microwave-treated GNP, exhibit well-exfoliated structure, without any reduction in dimensions compared with the native GIC, differently to the thermal-treated ones. Microwave-treated GNP have been introduced in polyamide (PA) through melt-mixing to obtain nanocomposite that has been subjected to elongational flow, with the aim to improve the nanofiller dispersion and induce GNP orientation along the fiber direction.…
Strongly-coupled PbS QD solids by doctor blading for IR photodetection
2016
Solution-processed QD solids are emerging as a novel concept for high-performance optoelectronic devices. In this work, doctor blading is proposed for the fabrication of strongly-coupled QD solids from a PbS nanoink for photodetection at telecom wavelengths. The key step of this procedure is the solid-state ligand exchange, which reduces the interparticle distance and increases the carrier mobility in the resulting strongly-coupled QD solid. This is accomplished by replacing the original long oleylamine molecules by shorter molecules like 3-mercaptopropionic acid, as confirmed by FTIR, TGA and XPS. Further, a detailed investigation with XPS confirms the air-stability of the QD solids and th…
Influence of Compensating Defect Formation on the Doping Efficiency and Thermoelectric Properties of Cu2-ySe1–xBrx
2015
The superionic conductor Cu_(2−δ)Se has been shown to be a promising thermoelectric at higher temperatures because of very low lattice thermal conductivities, attributed to the liquid-like mobility of copper ions in the superionic phase. In this work, we present the potential of copper selenide to achieve a high figure of merit at room temperature, if the intrinsically high hole carrier concentration can be reduced. Using bromine as a dopant, we show that reducing the charge carrier concentration in Cu_(2−δ)Se is in fact possible. Furthermore, we provide profound insight into the complex defect chemistry of bromine doped Cu_(2−δ)Se via various analytical methods and investigate the conseque…
Study of the annealing conditions and photoelectrochemical characterization of a new iron oxide bi-layered nanostructure for water splitting
2016
Iron oxide nanostructures have emerged as promising materials for being used as photocatalysts for hydrogen production due to their advantageous properties. However, their low carrier mobility and short hole diffusion length limit their efficiency in water splitting. To overcome these drawbacks, in the present study, we synthetized a new hematite (alpha-Fe2O3) bi-layered nanostructure consisting of a top nanosphere layer and a nanotubular underneath one by electrochemical anodization. Annealing parameters such as temperature, heating rate and atmosphere were studied in detail in order to determine the optimum annealing conditions for the synthetized nanostructure. The obtained new bi-layere…
Differently substituted benzonitriles for non-doped OLEDs
2020
DG acknowledges to the ERDF PostDoc grant No. 1.1.1.2/VIAA/1/16/177 . This research was funded by the European Regional Development Fund according to the supported activity ‘Research Projects Implemented by World-class Researcher Groups’ under Measure No. 01.2.2-LMT-K-718 .
Discotic Liquid Crystals - A New Class of Fast Photoconductors
1993
We showed for the first time that discotic liquid crystals are well suited for a new class of fast photoconducting materials. Due to their spontaneous orientation and their dynamical fluctuations in the mesophase, they show exceptionally high mobilities of 1·10−3 cm2/Vs, about two to three orders of magnitude higher than those obtained for conventional amorphous polymers. Further on, the Gaussian transport (for holes in the mesophase) is remarkable, which is characterized by the existence of a conduction band and the absence of trapping states. In contrast, the charge carrier transport in amorphous photoconductors is generally trap-dominated which limits technical properties, leading to low…
Evidence for a biogenic, microorganismal origin of rock varnish from the Gangdese Belt of Tibet
2010
In the present study we examined material from the Ashikule Basin of Tibet. Chemical analyses were performed by use of energy dispersive X-ray spectroscopy and electron probe microanalysis to clarify whether the varnish layers that had developed on the surface of the rhyolite are indeed composed of varnish bodies and silica glaze. Electron microscopic analyses revealed that the surface of the varnish is covered both by filamentous hyphae bacterial and cocci-shaped forms. Within the varnish mineral layer in those samples two forms of bacteria-like microorganisms exist; cocci as tightly packed bacterial aggregates [within varnish bodies], and bacillus-like microorganisms [within the varnish m…