Search results for " Bases"
showing 10 items of 272 documents
A Criterion for Attaining the Welch Bounds with Applications for Mutually Unbiased Bases
2008
The paper gives a short introduction to mutually unbiased bases and the Welch bounds and demonstrates that the latter is a good technical tool to explore the former. In particular, a criterion for a system of vectors to satisfy the Welch bounds with equality is given and applied for the case of MUBs. This yields a necessary and sufficient condition on a set of orthonormal bases to form a complete system of MUBs. This condition takes an especially elegant form in the case of homogeneous systems of MUBs. We express some known constructions of MUBs in this form. Also it is shown how recently obtained results binding MUBs and some combinatorial structures (such as perfect nonlinear functions an…
Ambit processes and stochastic partial differential equations
2011
Ambit processes are general stochastic processes based on stochastic integrals with respect to Levy bases. Due to their flexible structure, they have great potential for providing realistic models for various applications such as in turbulence and finance. This papers studies the connection between ambit processes and solutions to stochastic partial differential equations. We investigate this relationship from two angles: from the Walsh theory of martingale measures and from the viewpoint of the Levy noise analysis.
Synthesis and characterization of vanadyl(IV) complexes of Schiff bases derived from anthranilic acid and salicylaldehyde (or its derivatives) or ace…
1997
Anhydrous, dimeric vanadyl(IV) complexes of Schiff bases derived from [1+1] condensation of salicylaldehyde (or its derivatives) and anthranilic acid, have been synthesized from CH3CN and were characterized by elemental analysis, FTIR, EPR, absorption, TGA, cyclic voltammetry and room temperature magnetic susceptibility measurements. These complexes were found to be oxidized by air in polar solvents like MeOH and DMF to V-V products. The E(1/2) values were found to be around 660 mV indicating that the carboxylate group favours vanadyl(IV) binding when compared to the alkoxo-bound vanadium complexes. Oxidative instability of these complexes are dependent on the substituent on the salicylalde…
Multidentate Tetrahydrofurfuryloxide Ligand in a Ziegler−Natta Catalyst Studied by Molecular Modeling
2008
The transition from a generation III Ziegler-Natta catalyst with a monodentate Lewis base to a more modem generation 1V/V system, containing a tetrahydrofuran derivative, the tetrahydrofurturyloxide C 4 H 7 O-CH 2 O - bidentate ligand (THFFO), was studied by means of molecular modeling and DFT calculations. This particular ligand was carefully chosen so that it remained in the titanium coordination sphere in the model active site. With such a constraint, the dual role of tetrahydrofurfuryloxide was identified: it was demonstrated how the presence of this ligand limits the number of isomeric active sites as well as enhances the selectivity of the species that can still exist. The results ind…
One-bond 1 J (15 N,H) coupling constants at sp2 -hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study
2020
1 J(15 N,H) coupling constants for enaminones and NH-forms of intramolecularly hydrogen-bonded Schiff bases as model compounds for sp2 -hybridized nitrogen atoms are evaluated using density functional theory (DFT) to find the optimal functionals and basis sets. Ammonia is used as a test molecule and its one-bond coupling constant is compared with experiment. A methylamine Schiff base of a truncated molecule of gossypol is used for checking the performance of selected B3LYP, O3LYP, PBE, BHandH, and APFD density functionals and standard, modified, and dedicated basis sets for coupling constants. Both in vacuum and in chloroform, modeled by the simple continuum model of solvent, the modified b…
Design of stable mixed-metal MIL-101(Cr/Fe) materials with enhanced catalytic activity for the Prins reaction
2020
[EN] This work highlights the benefit of designing mixed-metal (Cr/Fe) MOFs for enhanced chemical stability and catalytic activity. A robust and stable mixed-metal MIL-101(Cr/Fe) was prepared through a HF-free direct hydrothermal route with Fe(3+)content up to 21 wt%. The incorporation of Fe(3+)cations in the crystal structure was confirmed by(57)Fe Mossbauer spectrometry. The catalytic performance of the mixed metal MIL-101(Cr/Fe) was evaluated in the Prins reaction. MIL-101(Cr/Fe) exhibited a higher catalytic activity compared to MIL-101(Cr), improved chemical stability compared to MIL-101(Fe) and a higher catalytic activity for bulky substrates compared to MIL-100(Fe).In situinfra-red sp…
ChemInform Abstract: Comparative G2(MP2) Molecular Orbital Study of B3H7XH3 and H3BXH3 Donor-Acceptor Complexes (X: N, P, and As).
2010
B3H7XH3 and H3BXH3 (X = N, P, and As) have been studied as donor−acceptor complex type at the G2(MP2) level of theory. Both single- and double-bridged structures of B3H7 Lewis acid are taken into account. Although the double-bridged structure is energetically favored in the isolated state, the coordination prefers the single-bridged one. The monoborane adducts adopt the staggered arrangement with C3v symmetry. The energetic analysis by natural bond orbital theory shows that the decrease of hyperconjugative contribution upon complexation in the B3H7 moiety has, as consequence, a loss of symmetry for B3H7XH3 (X= P and As) complexes. In the two series, the coordination is the result of two opp…
ChemInform Abstract: Halogen-Bonded Supramolecular Complexes and Networks
2009
In spite of some controversy of the true nature of the interaction between polarized halogen atoms and neutral or charged Lewis bases, termed “halogen bonding”, as a primary interaction, it is a very useful new tool/way to construct supramolecular complexes and networks. This is especially true in solid state supramolecular chemistry where utilization of weak intermolecular interactions such as halogen bonding opens up new insights to materials design and supramolecular synthesis.
Implementation of a knowledge-based methodology in a decision support system for the design of suitable wastewater treatment process flow diagrams.
2011
In light of rapid global change, the demand for wastewater treatment is increasing rapidly and will continue to do so in the near future. Wastewater management is a complex puzzle for which the proper pieces must be combined to achieve the desired solution, requiring the simultaneous consideration of technical, economic, social and environmental issues. In this context, a knowledge-based methodology (KBM) for the conceptual design of wastewater treatment plant (WWTP) process flow diagrams (PFDs) and its application for two scenarios is presented in this paper. The core of the KBM is composed of two knowledge bases (KBs). The first, a specification knowledge base (S-KB), summarizes the main …
A knowledge-based decision support system in bioinformatics: An application to protein complex extraction
2013
Abstract Background We introduce a Knowledge-based Decision Support System (KDSS) in order to face the Protein Complex Extraction issue. Using a Knowledge Base (KB) coding the expertise about the proposed scenario, our KDSS is able to suggest both strategies and tools, according to the features of input dataset. Our system provides a navigable workflow for the current experiment and furthermore it offers support in the configuration and running of every processing component of that workflow. This last feature makes our system a crossover between classical DSS and Workflow Management Systems. Results We briefly present the KDSS' architecture and basic concepts used in the design of the knowl…