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51.
Linnolahti M Luhtanen TN Pakkanen TA 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(23):5977-5987
Alumina nanostructures and three families of aluminoxanes, linear, cyclic, and cagelike structures, have structures that resemble their isovalent electronic hydrocarbon analogues. Specific examples of each family are the counterparts of fullerene, allene, benzene, and cubane, respectively. The aluminoxanes and alumina nanostructures are related to each other; the latter can be regarded as a hydrogen- or alkyl-free form of aluminoxane. By exploiting this relationship, the relative stabilities of the three families of aluminoxanes, alumina nanostructures, and alumina crystal lattices have been estimated. According to ab initio calculations, aluminoxane cages, which take the form of a truncated octahedron and related polyhedra, are favored. The stability of the preferred cage, T-symmetric Al28O28H28, is practically equal to that of the alpha-alumina crystal lattice. 相似文献
52.
Taneli?Huuskonen Tapani?Hyttinen Mika?RautilaEmail author 《Archive for Mathematical Logic》2004,43(1):85-120
We show in the paper that for any non-classifiable countable theory T there are non-isomorphic models
and
that can be forced to be isomorphic without adding subsets of small cardinality. By making suitable cardinal arithmetic assumptions we can often preserve stationary sets as well. We also study non-structure theorems relative to the Ehrenfeucht-Fraïssé game.
The research of the first and second author was partially supported by Academy of Finland grant 40734
Mathematics Subject Classification (2000): 03C55, 03C45 相似文献
53.
Dr. Mikko Linnolahti Dr. Anniina Laine Prof. Tapani A. Pakkanen 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(22):7133-7142
Herein, we introduce an approach for the computational screening of stoichiometric reactions between trimethylaluminum (TMA) and water. The thermodynamic products of these reactions are methylaluminoxanes (MAOs) with different compositions, which have the general formula (AlOMe)n(AlMe3)m, in which n describes the degree of oligomerization and m is the number of associated TMA molecules. These reaction products were thoroughly explored up to n=4, thus demonstrating the thermodynamically preferable association of up to four AlMe3 molecules, that is, TMA molecules in their monomeric form. The relative Lewis acidities of the Al sites in these MAOs were systematically explored and we found that the associated TMA molecules were a key ingredient for co‐catalytic activity in olefin‐polymerization catalysis. This conclusion was supported by computational studies on catalyst activation, which revealed an exergonic insertion of ethene into the metallocene/MAO complex. 相似文献
54.
55.
Risto S. Laitinen Bruce Randolph Tapani A. Pakkanen 《Journal of computational chemistry》1987,8(5):658-662
A theoretical study of homocyclic sulfur species S6, S7, and S8 was carried out using a molecular valence method involving stepwise approximations for orthogonality and core-valence interactions. The valence shell orbitals are described at the minimal basis level. The geometries of the molecules are predicted well as compared with other theoretical studies and the experimental values. The slight overestimation of the SS bond length is typical to the nonpolarized basis sets. The energies of the valence orbitals are well in accord with the conventional all-electron ab initio results. The trend in the stabilities of the three molecules is discussed. The present method provides an attractive possibility to study homocyclic and heterocyclic systems involving heavier chalcogens with no increase of the computing time. 相似文献
56.
Viitala T Hautala JT Vuorinen J Wiedmer SK 《Langmuir : the ACS journal of surfaces and colloids》2007,23(2):609-618
The adsorption of anionic phospholipids on silica was investigated by the dissipative quartz crystal microbalance (QCM) technique. Liposomes composed of 1 mM 80:20 mol % of 1-palmitoyl-2-oleyl-sn-glycero-3-phosphatidylcholine (POPC)/phosphatidic acid, POPC/phosphatidylglycerol, or POPC/phosphatidylserine in N-(2-hydroxyethyl)piperazine-N'-(2-ethanesulfonic acid) buffer at pH 7.4 (with or without 3 mM of CaCl2) were examined. We have previously demonstrated that similar phospholipid coatings can be used in capillary electrochromatography as a stationary phase for the separation of analytes. In this work, we focus on the formation of the coatings and on the type of lipid structure formed on silica. The QCM investigation comprised qualitative results based on changes in frequency and resistance, and quantitative modeling of the obtained results. The latter was performed using the dissipative QCM, which measures the quartz crystal impedance, combined with equivalent circuit analysis. A previously developed coating and cleaning procedure for phospholipid-coated fused silica capillaries was adopted in this study, and the same silica-coated crystal was used throughout the QCM study. We will demonstrate in this work that the type of lipid structure formed on silica, that is, a rather rigid supported lipid bilayer or a viscoelastic supported vesicle layer (SVL), is highly dependent on the lipid and solvent composition. We also show for the first time that the modeling of the dissipative QCM data can be used to extract a more quantitative picture of an adsorbed SVL, because, so far, published studies have merely used the QCM data in a qualitative sense. 相似文献
57.
Koshevoy IO Lin CL Karttunen AJ Haukka M Shih CW Chou PT Tunik SP Pakkanen TA 《Chemical communications (Cambridge, England)》2011,47(19):5533-5535
The unprecedented, purely gold(I) alkynyl-diphosphine clusters 1-3 demonstrate intense room-temperature phosphorescence with maximum quantum efficiency of 92% in solution (3) and 86% in solid (2) and thermally dependent emission in the crystalline form, attributed to the crystal lattice arrangement. 相似文献
58.
Dr. Jukka T. Tanskanen Dr. Lorenzo Maschio Dr. Antti J. Karttunen Dr. Mikko Linnolahti Prof. Tapani A. Pakkanen 《Chemphyschem》2012,13(9):2361-2367
The structural characteristics of fully‐hydrogenated carbon and boron nitride mono‐ and multilayer slabs, together with nanotubes derived from the slabs, are investigated mainly by means of periodic local second‐order Møller–Plesset perturbation (LMP2) calculations and the results are compared with Hartree–Fock (HF), density functional theory (DFT), and dispersion function‐augmented DFT (DFT‐D) obtained ones. The investigated systems are structurally analogous to (111) and (110) slabs of diamond, where the hydrogenated (111) slab of diamond corresponds to the experimentally known graphane. Multilayering of monolayers and nanotubes is energetically favorable at the LMP2 level for both C and BN, while HF and DFT are not able to reproduce this behavior for CH systems. The work highlights the importance of utilizing methods capable of properly describing weak interactions in the investigation of dispersively‐bound systems such as the multilayered graphanes and the corresponding nanotubes. 相似文献
59.
Koshevoy IO Chang YC Karttunen AJ Haukka M Pakkanen T Chou PT 《Journal of the American Chemical Society》2012,134(15):6564-6567
We report a homoleptic Au-Cu alkynyl cluster that represents an unexplored class of luminescent materials with stimuli-responsive photophysical properties. The bimetallic complex formulated as [Au(2)Cu(2)(C(2)OHC(5)H(8))(4)](n) efficiently self-assembles from Au(SC(4)H(8))Cl, Cu(NCMe)(4)PF(6), and 1-ethynylcyclopentanol in the presence of NEt(3). This compound shows remarkably diverse polymorphism arising from the modulation of metallophilic interactions by organic solvents. Four crystalline forms, obtained from methanol (1a); ethanol, acetone, or choloroform (1b); toluene (1c); and diethyl ether or ethyl acetate (1d), demonstrate different photoluminescent characteristics. The solid-state quantum yields of phosphorescence (Φ) vary from 0.1% (1a) to 25% (1d), depending on the character of intermetallic bonding. The structures of 1b-d were determined by single-crystal X-ray diffraction. The ethanol (1b, Φ = 2%) and toluene (1c, Φ = 10%) solvates of [Au(2)Cu(2)(C(2)OHC(5)H(8))(4)](n) adopt octanuclear isomeric structures (n = 2), while 1d (Φ = 25%) is a solvent-free chain polymer built from two types of Au(4)Cu(4) units. Electronic structure calculations show that the dramatic enhancement of the emission intensity is correlated with the increasing role of metal-metal bonding. The latter makes the emission progressively more metal-centered in the order 1b < 1c < 1d. The metallophilic contacts in 1a-d show high sensitivity to the vapors of certain solvents, which effectively induce unusual solid-state isomerization and switching of the absorption and luminescence properties via non-covalent interactions. The reported polymorphic material is the first example of a gold(I) alkynyl compound demonstrating vapochromic behavior. 相似文献
60.
Lorenzo Grande Vishnu Teja Chundi Di Wei Chris Bower Piers Andrew Tapani Ryhänen 《Particuology》2012,10(1):1-8
Graphene-based materials are intriguing from the perspective of fundamental science and technology because they are non-toxic, chemically and thermally tolerant, and mechanically robust. Graphene exhibits superior electrical conductivity, high surface area and a broad electrochemical window that may be particularly advantageous for their applications in energy storage devices. In addition, graphene can be prepared in the form of a colloidal suspension with adjustable solubility and thus is suitable for printing applications and offers both transparency and good conductivity at the same time. In this review, applications of graphene in solar cells, batteries, supercapacitors and fuel cells are summarized with the latest developments. Furthermore, graphene as a conductive ink for printed electronics is also discussed. 相似文献