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排序方式: 共有410条查询结果,搜索用时 312 毫秒
21.
Victoria E. Wright Fernando Castro-Gómez Ewa Jurneczko James C. Reynolds Andrew Poulton Steven D. R. Christie Perdita Barran Carles Bo Colin S. Creaser 《International Journal for Ion Mobility Spectrometry》2013,16(1):61-67
Collision cross sections (CCS) have been measured for three salen ligands, and their complexes with copper and zinc using travelling-wave ion mobility-mass spectrometry (TWIMS) and drift tube ion mobility-mass spectrometry (DTIMS), allowing a comparative size evaluation of the ligands and complexes. CCS measurements using TWIMS were determined using peptide and TAAH calibration standards. TWIMS measurements gave significantly larger CCS than DTIMS in helium, by 9 % for TAAH standards and 3 % for peptide standards, indicating that the choice of calibration standards is important in ensuring the accuracy of TWIMS-derived CCS measurements. Repeatability data for TWIMS was obtained for inter- and intra-day studies with mean RSDs of 1.1 % and 0.7 %, respectively. The CCS data obtained from IM-MS measurements are compared to CCS values obtained via the projection approximation, the exact hard spheres method and the trajectory method from X-ray coordinates and modelled structures using density functional theory (DFT) based methods. 相似文献
22.
We consider a nonlinear Schrödinger equation with power nonlinearity, either on a compact manifold without boundary, or on the whole space in the presence of harmonic confinement, in space dimension one and two. Up to introducing an extra superlinear damping to prevent finite time blow up, we show that the presence of a sublinear damping always leads to finite time extinction of the solution in 1D, and that the same phenomenon is present in the case of small mass initial data in 2D. 相似文献
23.
Cover Picture: Phosphinothiolates as Ligands for Polyhydrido Copper Nanoclusters (Chem. Eur. J. 49/2014)
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24.
Maxime Balestrat Abhijeet Lale Andr Vinícius Andrade Bezerra Vanessa Proust Eranezhuth Wasan Awin Ricardo Antonio Francisco Machado Pierre Carles Ravi Kumar Christel Gervais Samuel Bernard 《Molecules (Basel, Switzerland)》2020,25(22)
The pyrolysis (1000 °C) of a liquid poly(vinylmethyl-co-methyl)silazane modified by tetrakis(dimethylamido)titanium in flowing ammonia, nitrogen and argon followed by the annealing (1000–1800 °C) of as-pyrolyzed ceramic powders have been investigated in detail. We first provide a comprehensive mechanistic study of the polymer-to-ceramic conversion based on TG experiments coupled with in-situ mass spectrometry and ex-situ solid-state NMR and FTIR spectroscopies of both the chemically modified polymer and the pyrolysis intermediates. The pyrolysis leads to X-ray amorphous materials with chemical bonding and ceramic yields controlled by the nature of the atmosphere. Then, the structural evolution of the amorphous network of ammonia-, nitrogen- and argon-treated ceramics has been studied above 1000 °C under nitrogen and argon by X-ray diffraction and electron microscopy. HRTEM images coupled with XRD confirm the formation of nanocomposites after annealing at 1400 °C. Their unique nanostructural feature appears to be the result of both the molecular origin of the materials and the nature of the atmosphere used during pyrolysis. Samples are composed of an amorphous Si-based ceramic matrix in which TiNxCy nanocrystals (x + y = 1) are homogeneously formed “in situ” in the matrix during the process and evolve toward fully crystallized compounds as TiN/Si3N4, TiNxCy (x + y = 1)/SiC and TiC/SiC nanocomposites after annealing to 1800 °C as a function of the atmosphere. 相似文献
25.
Dr. Carles Acosta-Silva Prof. Joan Bertran Prof. Vicenç Branchadell Prof. Antoni Oliva 《Chemphyschem》2020,21(22):2594-2604
The effect of solvent reaction fields and oriented electric fields on the Kemp elimination reaction between methylamine or imidazole and 5-nitrobenzisoxazole has been theoretically studied. The Kemp reaction is the most widely used for the design of new enzymes. Our results, using the SMD continuous model for solvents, are in quite good agreement with the experimental fact that the rate of the analogous reaction with butylamine is one order of magnitude smaller in water than in acetonitrile. In the case of external electric fields, our results show that they can increase or decrease the energy barrier depending on the magnitude and orientation of the field. A duly oriented electric field may have a notable catalytic effect on the reaction. So, external electric fields and reaction fields due to the medium can contribute to the design of new enzymes. Several factors that must be taken into account to increase the catalytic effect are discussed. 相似文献
26.
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
27.
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
28.
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
29.
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
30.
In the assignment game framework, we try to identify those assignment matrices in which no entry can be increased without
changing the core of the game. These games will be called buyer-seller exact games and satisfy the condition that each mixed-pair
coalition attains the corresponding matrix entry in the core of the game. For a given assignment game, a unique buyer-seller
exact assignment game with the same core is proved to exist. In order to identify this matrix and to provide a characterization
of those assignment games which are buyer-seller exact in terms of the assignment matrix, attainable upper and lower core
bounds for the mixed-pair coalitions are found. As a consequence, an open question posed in Quint (1991) regarding a canonical
representation of a “45o-lattice” by means of the core of an assignment game can now be answered.
Received: March 2002/Revised version: January 2003
RID="*"
ID="*" Institutional support from research grants BEC 2002-00642 and SGR2001-0029 is gratefully acknowledged
RID="**"
ID="**" The authors thank the referees for their comments 相似文献