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Theoretical insights on the mechanism of alkene epoxidation by H2O2 with titanium silicalite

Matthew Neurock、Leo E. Manzer1996-01-01Chemical Communications

Ethlene preferentially attacks the oxygen closest to the titanium in HOO–Ti(OSiH3)3(MeOH) and HOO–TiL3(MeOH) cluster models of the active Ti-site in TS1 due to a substantially reduced electrostatic repulsion.

Zeolite Catalysis and SynthesisPolyoxometalates: Synthesis and ApplicationsCatalysis and Oxidation Reactions

Molecule-Based Magnets: Ferro- and Antiferromagnetic Interactions in Copper(II)−Polyorganosiloxanolate Clusters

Eva Rentschler、Dante Gatteschi、Andrea Cornia 等 7 位作者1996-01-01Inorganic Chemistry

The magnetic behavior of the clusters [(PhSiO(2))(6)Cu(6)(O(2)SiPh)(6)].6EtOH (1), Na(4)[(PhSiO(2))(12)Cu(4)].8(n)()BuOH (2), and K(4)[(C(2)H(3)SiO(2))(12)Cu(4)].6(n)()BuOH (3) has been investigated by combined magnetic susceptibility measurements and variable-temperature EPR techniques (9.25 and 245 GHz). The six cop…

Magnetism in coordination complexesLanthanide and Transition Metal ComplexesPolyoxometalates: Synthesis and Applications

The Diverse Reactivity of Peroxy Ferric Porphyrin Complexes of Electron-Rich and Electron-Poor Porphyrins

Matthias Selke、Marlene F. Sisemore、Joan Selverstone Valentine1996-01-01Journal of the American Chemical Society

A systematic study of the properties and reactivities of iron(III) porphyrin peroxo complexes containing ligands with different electronic properties has been undertaken. While the spectral properties of the peroxo complexes do not show much variation, the stability of the complexes is dramatically increased by employ…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation Mechanisms

Heterocyclic Betaines Exhibiting Extremely Large First Hyperpolarizability: Ab Initio and INDO/S Calculations

Jiro Abe、Yasuo Shirai1996-01-01Journal of the American Chemical Society

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTHeterocyclic Betaines Exhibiting Extremely Large First Hyperpolarizability: Ab Initio and INDO/S CalculationsJiro Abe and Yasuo ShiraiView Author Information Department of Photo-Optical Engineering Faculty of Engineering, Tokyo Institute of Polytechnics Iiyama 1583, At…

Nonlinear Optical Materials ResearchOrganic and Molecular Conductors ResearchSolid-state spectroscopy and crystallography

From Intercalation to Aggregation: Nonlinear Optical Properties of Stilbazolium Chromophores−MPS3 Layered Hybrid Materials

Thibaud Coradin、René Clément、Pascal G. Lacroix 等 4 位作者1996-01-01Chemistry of Materials

A number of cationic chromophores derived from the stilbazolium skeleton have been synthesized and inserted into the transparent layered MPS 3 compounds (M = Mn, Cd, Zn). The NLO properties of the intercalates have been studied. Some of the materials are found to be active for second harmonic generation. UV−visible sp…

Crystal Structures and PropertiesNonlinear Optical Materials ResearchOrganometallic Compounds Synthesis and Characterization

Vibrational Assignment and Definite Harmonic Force Field for Porphine. 2. Comparison with Nonresonance Raman Data

Pawel M. Kozlowski、Andrzej A. Jarzęcki、Péter Pulay 等 5 位作者1996-01-01The Journal of Physical Chemistry

The nonresonance Raman spectrum of free base porphine has been measured using near infrared excitation. The observed frequencies and intensities are compared with results from the scaled quantum mechanical (SQM) force field presented in part I. The SQM force field is based on density functional calculations, scaled to…

Porphyrin and Phthalocyanine ChemistryAnalytical Chemistry and ChromatographyMolecular spectroscopy and chirality

Novel PDLLA/PEG copolymer micelles as drug carriers

E. Pi̇şki̇n、XU Kai-tian、Emir Baki Denkbaş 等 4 位作者1996-01-01Journal of Biomaterials Science Polymer Edition

In this study we attempted to develop a novel drug delivery system in the form of polymeric micelles. In order to obtain polymer chains with micelle forming abilities, we have proposed to produce copolymers by transesterification of poly(DL-lactic acid)(PDLLA)(as the hydrophobic segment) and polyethylene glycol (PEG)…

Nanoparticle-Based Drug DeliveryHydrogels: synthesis, properties, applicationsAdvanced Drug Delivery Systems

Spectroscopic studies of vanadium-substituted zeolitic silicates of MFI topology

J. Kornatowski、Blanka Wichterlová、Jaromir Jirkovský 等 5 位作者1996-01-01Journal of the Chemical Society Faraday Transactions

Samples of silicalite-1 with vanadium ions incorporated in stable framework positions (KVS-5) have been synthesized using several different compounds of V. The materials were investigated by XRD, chemical analysis and SEM–EPM techniques and UV–VIS, EPR, NMR, IR and Raman spectroscopy. One group of the samples containe…

Zeolite Catalysis and SynthesisMesoporous Materials and CatalysisPolyoxometalates: Synthesis and Applications

High-Pressure Effects on the Order−Disorder Transition in Block Copolymer Melts

Damian A. Hajduk、Sol M. Grüner、Shyamsunder Erramilli 等 5 位作者1996-01-01Macromolecules

We have measured the pressure dependence of the order−disorder transition temperature ( T ODT ) in two styrene−isoprene diblock copolymers containing 24 and 48 wt % styrene ( M w = 20 500 and 16 500 g mol -1, respectively). Small-angle X-ray scattering measurements indicate that T ODT rises linearly with increasing hy…

Material Dynamics and PropertiesRheology and Fluid Dynamics StudiesBlock Copolymer Self-Assembly

Homopolymer Interfaces Reinforced with Random Copolymers

R. Kulasekere、H. Kaiser、John F. Ankner 等 7 位作者1996-01-01Macromolecules

The strengthening of the interface between polystyrene (PS) and poly(methyl methacrylate) (PMMA) using a random copolymer P(S f - r -MMA 1 - f ), where f is the fraction of styrene in the copolymer, was investigated. The maximal fracture toughness, measured by crack propagation, was found when f = 0.68. Neutron reflec…

Polymer crystallization and propertiesForce Microscopy Techniques and ApplicationsBlock Copolymer Self-Assembly

Characterization of Plasma Polymers of Acrylic Acid and Propanoic Acid

Liam O’Toole、Alison J. Beck、Robert D. Short1996-01-01Macromolecules

Plasma polymers of acrylic (propenoic) acid and propanoic acid were prepared from inductively coupled, radio-frequency-induced plasmas excited in vapors of the starting materials. The plasma polymers were characterized by X-ray photoelectron spectroscopy (XPS), infrared reflection absorption spectroscopy (IRAS), and s…

Surface Modification and SuperhydrophobicityPlasma Applications and DiagnosticsMass Spectrometry Techniques and Applications

Deformation of Shape Memory Alloys Due to Thermo-Induced Transformation

L. Catherine Brinson、A. Bekker、Seongpil Hwang1996-01-01Journal of Intelligent Material Systems and Structures

In this paper, a macro-scale, phenomenological constitutive model for shape memory alloys is used in conjunction with energy balance equations to study the evolution of temperature and deformation profiles seen in SMA wires under specific thermal and mechanical boundary conditions. The general, fully coupled thermo-me…

Shape Memory Alloy Transformations

Boron–nitrogen analogues of the fullerenes: the isolated-square rule

Patrick W. Fowler、Thomas Heine、D. Mitchell 等 5 位作者1996-01-01Journal of the Chemical Society Faraday Transactions

Trivalent polyhedra with six square and (x– 4) hexagonal faces are candidates for fully alternating (BN)x‘inorganic fullerene’ cages. Systematic density-functional tight-binding calculations for 4 ⩽x⩽ 30 show that the most stable isomer of this type will have isolated squares, whenever mathematically possible. This ru…

Diamond and Carbon-based Materials ResearchFullerene Chemistry and ApplicationsBoron and Carbon Nanomaterials Research

Ab-initio X-ray powder diffraction structural characterization of co-ordination compounds: polymeric [{MX 2 (bipy)} n ] complexes (M = Ni or Cu; X = Cl or Br; bipy = 4,4′-bipyridyl)

Norberto Masciocchi、Paolo Cairati、Lucia Carlucci 等 6 位作者1996-01-01Journal of the Chemical Society Dalton Transactions

In the absence of crystals of suitable quality, the crystal structures of five [MX2(bipy)](M = Ni or Cu; X = Cl or Br; bipy = 4,4′-bipyridyl) phases were determined, ab initio, from powder diffraction data. The nickel compounds contain symmetrically bridging halides and trans-D4h octahedrally co-ordinated metal atoms;…

Metal-Organic Frameworks: Synthesis and ApplicationsCrystallography and molecular interactionsX-ray Diffraction in Crystallography

Phase relations in the system of (Na1/2Bi1/2)TiO3–PbTiO3. I. Structure

Seung-Eek Park、Kug Sun Hong1996-01-01Journal of Applied Physics

The region of the (Na1/2Bi1/2)1−xPbxTiO3 phase diagram from 0≤x≤0.2 was established through analysis of structure and thermal anomalies associated with changes in temperature and composition. The rhombohedral-tetragonal morphotropic phase boundary (MPB) was investigated considering the dependence of the rhombohedral l…

Ferroelectric and Piezoelectric MaterialsDielectric materials and actuatorsMicrowave Dielectric Ceramics Synthesis

Nucleation Events during the Synthesis of Mesoporous Materials Using Liquid Crystalline Templating

Oren Regev1996-01-01Langmuir

A novel family of silica-based mesoporous molecular sieve M41S was synthesized by one of the Mobil research groups. Surfactant molecules were mixed with a silica solution, resulting in a regular array of uniform mesopores, 2−10 nm in diameter, capable of acting as a potential catalyst. The final long-range ordering of…

Mesoporous Materials and CatalysisPorphyrin and Phthalocyanine ChemistryPolyoxometalates: Synthesis and Applications

Effects of Systematic Variation in Bridging Ligand Structure on the Electrochemical and Magnetic Properties of a Series of Dinuclear Molybdenum Complexes

A. Thompson、Dante Gatteschi、Jon A. McCleverty 等 6 位作者1996-01-01Inorganic Chemistry

Magnetic and electrochemical interactions between two redox-active, paramagnetic {Mo(Tp*)(NO)Cl} fragments [Tp* = tris(3,5-dimethylpyrazolyl)hydroborate] attached to either end of various bis(pyridyl) bridging ligands may be related to the substitution pattern, conformation, length, and symmetry of the bridge. The sig…

Metal complexes synthesis and propertiesMagnetism in coordination complexesMetalloenzymes and iron-sulfur proteins

Preparation and chemistry of new unsymmetrically substituted tetrachalcogenofulvalenes bearing CN(CH2)2X and HO(CH2)2X groups (X = S or Se)

Laurent Binet、Jean Marc Fabre、Claude Montginoul 等 5 位作者1996-01-01Journal of the Chemical Society Perkin Transactions 1

Several unsymmetrically substituted TTFs bearing the S(CH2)2CN protecting group have been prepared by standard cross coupling in triethyl phosphite from the key intermediate 4,5-bis(2′-cyanoethylsulfanyl)1,3-dithiol-2-one 1 and an appropriate 1,3-dichalcogenole-2-chalcogenone, 2–8. TTFs 10, 11 and 12 of type I have be…

Magnetism in coordination complexesOrganic and Molecular Conductors ResearchOrganic Chemistry Cycloaddition Reactions

Effect of Nonadsorbed Polymer on the Stability of Weakly Flocculated Suspensions

Andrea L. Ogden、Jennifer A. Lewis1996-01-01Langmuir

The stability of weakly flocculated, nonaqueous suspensions of aluminum oxide with adsorbed poly(methyl methacrylate) (PMMA) layers as a function of nonadsorbed PMMA volume fraction was studied through rheological measurements and optical microscopy. In the absence of nonadsorbed polymer, suspensions exhibited strong…

Material Dynamics and PropertiesSurfactants and Colloidal SystemsCoagulation and Flocculation Studies

Surface modification of MgNi alloy with graphite by ball-milling for use in nickel-metal hydride batteries

Chiaki Iwakura、Shinji Nohara、Hiroshi Inoue 等 4 位作者1996-01-01Chemical Communications

Both discharge capacity and charge–discharge cycle life of MgNi negative electrodes prepared by mechanical alloying (MA) are greatly improved by surface modification with graphite using a planetary mill.

Hydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactions