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101.
Xavier L��pez Pere Mir�� Jorge J. Carb�� Antonio Rodr��guez-Fortea Carles Bo Josep M. Poblet 《Theoretical chemistry accounts》2011,128(4-6):393-404
Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to stress that different techniques have been incorporated to the routine of computation: from the very first Hartree?CFock LCAO-SCF calculation on the decavanadate anion, followed by numerous density functional theory?Cbased studies on increasingly complex systems, also applying correlated ab initio techniques for magnetism and, more recently, using molecular dynamics to analyse properties in liquid media, the information provided by computational chemistry gets more and more relevant. 相似文献
102.
Dr. Pere Miró Dr. Bess Vlaisavljevich Dr. Adria Gil Dr. Peter C. Burns Dr. May Nyman Dr. Carles Bo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(25):8571-8578
A wide range of uranyl–peroxide nanocapsules have been synthesized using very simple reactants in basic media; however, little is known about the process to form these species. We have performed a density functional theory study of the speciation of the uranyl ions under different experimental conditions and explored the formation of dimeric species via a ligand exchange mechanism. We shed some light onto the importance of the excess of peroxide and alkali counterions as a thermodynamic driving force towards the formation of larger uranyl–peroxide species. 相似文献
103.
In abstract algebraic logic, the general study of propositional non-classical logics has been traditionally based on the abstraction
of the Lindenbaum-Tarski process. In this process one considers the Leibniz relation of indiscernible formulae. Such approach
has resulted in a classification of logics partly based on generalizations of equivalence connectives: the Leibniz hierarchy. This paper performs an analogous abstract study of non-classical logics based on the kind of generalized implication connectives
they possess. It yields a new classification of logics expanding Leibniz hierarchy: the hierarchy of implicational logics. In this framework the notion of implicational semilinear logic can be naturally introduced as a property of the implication, namely a logic L is an implicational semilinear logic iff it
has an implication such that L is complete w.r.t. the matrices where the implication induces a linear order, a property which
is typically satisfied by well-known systems of fuzzy logic. The hierarchy of implicational logics is then restricted to the
semilinear case obtaining a classification of implicational semilinear logics that encompasses almost all the known examples
of fuzzy logics and suggests new directions for research in the field. 相似文献
104.
Joan Orobitg Carlos Pé rez 《Transactions of the American Mathematical Society》2002,354(5):2013-2033
We study an analogue of the classical theory of weights in without assuming that the underlying measure is doubling. Then, we obtain weighted norm inequalities for the (centered) Hardy-Littlewood maximal function and corresponding weighted estimates for nonclassical Calderón-Zygmund operators. We also consider commutators of those Calderón- Zygmund operators with bounded mean oscillation functions (), extending the main result from R. Coifman, R. Rochberg, and G. Weiss, Factorization theorems for Hardy spaces in several variables, Ann. of Math. 103 (1976), 611-635. Finally, we study self-improving properties of Poincaré-B.M.O. type inequalities within this context; more precisely, we show that if is a locally integrable function satisfying for all cubes , then it is possible to deduce a higher integrability result for , assuming a certain simple geometric condition on the functional . 相似文献
105.
2-pyridones from cyanoacetamides and enecarbonyl compounds: application to the synthesis of nothapodytine B 总被引:1,自引:0,他引:1
Carles L Narkunan K Penlou S Rousset L Bouchu D Ciufolini MA 《The Journal of organic chemistry》2002,67(12):4304-4308
The condensation of an enone or enal with cyanoacetamide derivatives and t-BuOK furnishes either 3-cyano-2-pyridones or 3-unsubstituted-2-pyridones, depending on whether the reaction is carried out in the presence or in the absence of O(2). In the first case, in situ oxidation of Michael-type intermediates takes place; in the second case, the products result from "decyanidative aromatization" of such intermediates. A one-step synthesis of 3-alkyl-2-pyridones has been devised on the basis of decyanative union of an enone/enal and a 2-alkylcyanoacetamide. The new reaction forms the centerpiece of an unusually concise synthesis of nothapodytine B (mappicine ketone). 相似文献
106.
Tercero J Diaz C Ribas J Mahía J Maestro M 《Chemical communications (Cambridge, England)》2002,(4):364-365
The new heterodinuclear complex [Cu(Me2oxpn)Ni(NO2)(tmen)](ClO4), that exhibits strong antiferromagnetic intramolecular coupling between CuII and NiII ions (ferrimagnetic behavior), shows ferromagnetic ordering at low temperature, due likely to a small canting phenomenon; it is one of the very few compounds made from isolated molecules that lead to cooperative magnetic behavior. 相似文献
107.
Spore photoproduct (SP) lyase, which catalyzes the direct reversal of SP (5-thyminyl-5,6-dihydrothymine) to thymine monomers, is the only identified nonphotoactivatable pyrimidine dimer lyase. Unlike DNA photolyase, SP lyase does not contain a flavin cofactor and does not require light for activation. Instead, preliminary studies point to the presence of an iron-sulfur cluster in SP lyase and the requirement for S-adenosylmethionine (AdoMet) for catalytic activity, suggesting that SP lyase belongs to the growing group of iron-sulfur cluster and AdoMet-dependent radical enzymes. Here we provide evidence for the role of AdoMet as a reversible deoxyadenosyl radical generator, which initiates repair by hydrogen atom abstraction from C-6 of SP. Reaction of 6-(3)H-SP, but not methyl-(3)H-SP, with SP lyase and AdoMet results in transfer of (3)H to AdoMet, while no tritiated 5'-deoxyadenosine is observed. When 5'-tritiated AdoMet is used in the reaction with unlabeled SP, transfer of (3)H into the repaired thymine monomers is observed. These results point to the reversible generation of a 5'-deoxyadenosyl radical intermediate, which reacts directly with the DNA lesion to initiate a radical-mediated beta-scission. We also demonstrate that AdoMet is a catalytic cofactor that is not consumed during turnover. Together, these results support a novel radical-based mechanism for the repair of UV-induced DNA damage. 相似文献
108.
109.
An automated colorimetric procedure was developed for the determination of inorganic carbon in the range 0.3–40.0 mg l-1, and then modified to handle concentrations in the range 0.01–2.00 mg l-1. The procedure entailed conversion of carbon dioxide equilibria products to carbon dioxide. By gas dialysis, a portion of this gas was dissolved in a weakly buffered alkaline phenolphthalein solution, and inorganic carbon was determined by measuring the loss in color of the indicator. Calibrations were linear within 1% full scale. When surface water samples were processed by the subject and by alternative methods, the colorimetric carbon results were lower by approximately 1% full scale. 相似文献
110.
Thomas A. Elwood Kenneth H. Dudley Joan M. Tesarek Peter F. Rogerson Maurice M. Bursey 《Journal of mass spectrometry : JMS》1970,3(7):841-861
Several alkylhydroxynaphthoquinones and chemically related cyclic compounds were subjected to mass spectrometric investigation. Fragmentation pathways were elucidated by use of metastable ions, relative intensities of normal ions and accurate mass measurement. In these series, differences in the spectra of 1,2- and 1,4-naphthoquinones are slight. Evidence for ring expansion in ions from furans is suggested. 相似文献