Medical and Biomedical Researches

Clarification of the Oxidation State of Cobalt Corroles in Heterogeneous and Homogeneous Catalytic R

June 29th, 2008
Clarification of the Oxidation State of Cobalt Corroles in Heterogeneous and Homogeneous Catalytic Reduction of Dioxygen. Co(III) corroles were investigated as efficient catalysts for the reduction of dioxygen in the presence of perchloric acid in both heterogeneous and homogeneous systems. The investigated compounds are (5,10,15-tris(pentafluorophenyl)corrole)cobalt (TPFCor)Co, ...

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Medium and Interfacial Effects in the Multistep Reduction of Binuclear Complexes with Robson-Type Li

June 29th, 2008
Medium and Interfacial Effects in the Multistep Reduction of Binuclear Complexes with Robson-Type Ligand. We present a combined experimental and computational approach to the modeling and prediction of reactivity in multistep processes of heterogeneous electron transfer. The approach is illustrated by the study of a Robson-type ...

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Pentanuclear Dysprosium Hydroxy Cluster Showing Single-Molecule-Magnet Behavior.

June 29th, 2008
Pentanuclear Dysprosium Hydroxy Cluster Showing Single-Molecule-Magnet Behavior. A pentanuclear dysprosium hydroxy cluster of composition [Dy 5(mu 4-OH)(mu 3-OH) 4(mu-eta (2)-Ph 2acac) 4(eta (2)-Ph 2acac) 6] ( 1; Ph 2acac = dibenzoylmethanide) was prepared starting from [DyCl 3.6H 2O] and dibenzoylmethane. Both static (dc) and dynamic (ac) ...

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Robust Metal-Organic Framework Enforced by Triple-Framework Interpenetration Exhibiting High H2 Stor

June 29th, 2008
Robust Metal-Organic Framework Enforced by Triple-Framework Interpenetration Exhibiting High H2 Storage Density. A microporous metal-organic framework 1 Zn 2(CNC) 2(DPT).G [CNC = 4-Carboxycinnamic; DPT = 3,6-Di-4-pyridyl-1,2,4,5-tetrazine; G = guest molecules] was synthesized and structurally characterized by a triply interpenetrated primitive cubic net with 1D pores of ...

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A 2D Coordination Polymer with Canted Ferromagnetism Constructed from Ferromagnetic [Ni(II)Co(II)] N

June 29th, 2008
A 2D Coordination Polymer with Canted Ferromagnetism Constructed from Ferromagnetic [Ni(II)Co(II)] Nodes. A bimetallic coordination polymer, infinity (2)[{LNi (II)Co (II)}(dca) 2], has been constructed from heterobinuclear [Ni (II)Co (II)] nodes and dicyanamido spacers [L (2-) is the dianion of the Schiff base resulting from the 2:1 ...

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Molecular and Electronic Structures of Mononuclear Iron Complexes Using Strongly Electron-Donating L

June 29th, 2008
Molecular and Electronic Structures of Mononuclear Iron Complexes Using Strongly Electron-Donating Ligands and their Oxidized Forms. The ligand L (2-) (H 2L = N, N\'-dimethyl- N, N\'-bis(3,5-di- t-butyl-2-hydroxybenzyl)-1,2-diaminoethane) has been employed for the synthesis of two mononuclear Fe (III) complexes, namely, [LFe(eta (2)-NO 3)] and [LFeCl]. ...

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Oxidation of Pt-bound Bis-hydroxylamine as a Novel Route to Unexplored Dinitrosoalkane Ligated Speci

June 29th, 2008
Oxidation of Pt-bound Bis-hydroxylamine as a Novel Route to Unexplored Dinitrosoalkane Ligated Species. The reaction of K 2[PtCl 4] and HO(H)NCMe 2CMe 2N(H)OH.H 2SO 4 ( BHA.H 2SO 4; 2) in a molar ratio 1:2 at 20-25 degrees C in water affords a mixture of [Pt(BHA) ...

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Dynamic Complexity in the Electrochemical Oxidation of Thiourea.

June 29th, 2008
Dynamic Complexity in the Electrochemical Oxidation of Thiourea. We explored the temperature-dependent dynamics of the electrochemical oxidation of thiourea under potential-control mode and found complex oscillations with one large peak and one small peak per period. Adjusting the temperature caused the relative amplitudes and positions of ...

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A beta-Naphthaleneimide-Modified Terthiophene Exhibiting Charge Transfer and Polarization Through th

June 29th, 2008
A beta-Naphthaleneimide-Modified Terthiophene Exhibiting Charge Transfer and Polarization Through the Short Molecular Axis. Joint Spectroscopic and Theoretical Study. We present a new terthiophene derivative substituted at the thienyl beta positions with a naphthalenediimide functionalization. The UV-vis absorption and emission spectroscopic properties as well as the electrochemical ...

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Decomposition of Hydrofluorocarbons in a Dielectric-Packed Plasma Reactor.

June 29th, 2008
Decomposition of Hydrofluorocarbons in a Dielectric-Packed Plasma Reactor. This study investigated the decomposition of hydrofluorocarbons (HFCs) having high global warming potentials by using a dielectric-packed-bed nonthermal plasma reactor with barium titanate beads as the packing material. The target HFCs were 1,1,1,2-tetrafluoroethane (HFC-134a) and 1,1-difluoroethene (HFC-132a). The ...

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Computational Study on Kinetics and Mechanisms of Unimolecular Decomposition of Succinic Acid and It

June 29th, 2008
Computational Study on Kinetics and Mechanisms of Unimolecular Decomposition of Succinic Acid and Its Anhydride. The mechanisms and kinetics of unimolecular decomposition of succinic acid and its anhydride have been studied at the G2M(CC2) and microcanonical RRKM levels of theory. It was shown that the ZsgsZ ...

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Analysis of the CO2 and NH3 Reaction in an Aqueous Solution by 2D IR COS: Formation of Bicarbonate a

June 29th, 2008
Analysis of the CO2 and NH3 Reaction in an Aqueous Solution by 2D IR COS: Formation of Bicarbonate and Carbamate. The two-dimensional (2D) infrared correlation spectra obtained from the reaction time- and concentration-dependent IR spectra elucidates the reaction of CO 2 and NH 3 in an ...

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Laser-Induced Shock Wave Can Spark Triboluminescence of Amorphous Sugars.

June 29th, 2008
Laser-Induced Shock Wave Can Spark Triboluminescence of Amorphous Sugars. We investigated the triboluminescence (TL) of sugars using an innovative experimental approach: the laser-induced shock wave (LISW) technique. We found that the LISW could induce very bright TL in crystalline sugars, the intensity of which was shown ...

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Desorption of Nitric Acid From Boehmite and Gibbsite.

June 29th, 2008
Desorption of Nitric Acid From Boehmite and Gibbsite. Solid-state Fourier transform infrared spectroscopy (FTIR), evolved gas analysis-FTIR (EGA-FTIR), thermal gravimetric analysis (TGA), and differential scanning calorimetry (DSC) have been used to investigate the desorption of nitric acid from boehmite and from gibbsite. Samples containing between 3 ...

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Scaled Quantum Chemical Force Fields for 1,1-Difluorocyclopropane and the Influence of Vibrational A

June 29th, 2008
Scaled Quantum Chemical Force Fields for 1,1-Difluorocyclopropane and the Influence of Vibrational Anharmonicity. Potential functions and harmonic (omega i ) and anharmonic (nu i ) fundamental frequencies have been calculated for 1,1-difluorocyclopropane (DFCP) and its d 4 and d 2 isotopomers using the program Gaussian 03. ...

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Evaporation of Ethanol and Ethanol-Water Mixtures Studied by Time-Resolved Infrared Spectroscopy.

June 29th, 2008
Evaporation of Ethanol and Ethanol-Water Mixtures Studied by Time-Resolved Infrared Spectroscopy. The knowledge of the physics and the chemistry behind the evaporation of solvents is very important for the development of several technologies, especially in the fabrication of thin films from liquid phase and the organization ...

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Analysis of the Structural and Dynamic Properties of Human N-Terminal Domain of Apolipoprotein E by

June 29th, 2008
Analysis of the Structural and Dynamic Properties of Human N-Terminal Domain of Apolipoprotein E by Molecular Dynamics Simulations. Whereas the lipid-free N-terminal domain of apolipoprotein E (apoE-NT) adopts a four-helix bundle, the lipid-bound form is believed to undergo a large conformational change likely to be characterized ...

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Amide I Infrared Spectral Features Characteristic of Some Untypical Conformations Appearing in the S

June 29th, 2008
Amide I Infrared Spectral Features Characteristic of Some Untypical Conformations Appearing in the Structures Suggested for Amyloids. Amide I infrared (IR) spectral features are studied, by using the density functional theoretical method, for two untypical (but possibly rather prevalent) structures inspired from those recently suggested for ...

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Tailoring GaN Semiconductor Surfaces with Biomolecules.

June 29th, 2008
Tailoring GaN Semiconductor Surfaces with Biomolecules. Functionalization of semiconductors constitutes a crucial step in using these materials for various electronic, photonic, biomedical, and sensing applications. Within the various possible approaches, selection of material-binding biomolecules from a random biological library, based on the natural recognition of proteins ...

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De novo Refolding and Aggregation of Insulin in a Nonaqueous Environment: An Inside out Protein Rema

June 29th, 2008
De novo Refolding and Aggregation of Insulin in a Nonaqueous Environment: An Inside out Protein Remake. While thermodynamic penalties associated with protein-water interactions are the key driving force of folding, perturbed hydration of destabilized protein molecules may trigger aggregation, which in vivo often causes cellular and ...

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Aggregation Properties of Diacyl Lysine Surfactant Compounds: Hydrophobic Chain Length and Counterio

June 29th, 2008
Aggregation Properties of Diacyl Lysine Surfactant Compounds: Hydrophobic Chain Length and Counterion Effect. In this paper, we report on the study of aqueous solution and aggregation properties of diacyl Lysine surfactant salts with several surfactant counterions at a fixed hydrophobic chain length. They present a critical ...

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Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies.

June 29th, 2008
Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies. The SM8 quantum mechanical aqueous continuum solvation model is applied to a 17-molecule test set proposed by Nicholls et al. ( J. Med. Chem. 2008, 51, 769) to predict free energies of solvation. With ...

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Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamic

June 29th, 2008
Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study. We studied by molecular dynamics simulations the temperature dependence of hydrophobic association and drying transition of large-scale solutes. Similar to the behavior of small solutes, we found the association process to be characterized ...

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Annulated Dinuclear Metal-Free and Zn(II) Phthalocyanines: Photophysical Studies and Quantum Mechani

June 29th, 2008
Annulated Dinuclear Metal-Free and Zn(II) Phthalocyanines: Photophysical Studies and Quantum Mechanical Calculations. The results of steady-state and time-resolved absorption and fluorescence experiments as well as quantum mechanical density functional theory (DFT) calculations of metal-free and Zn(II) mononuclear and dinuclear (sharing a common benzene ring) phthalocyanines are ...

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How CO Binds to Hexacoordinated Heme in Neuroglobin Protein.

June 29th, 2008
How CO Binds to Hexacoordinated Heme in Neuroglobin Protein. In the present work, density functional theory (DFT) has been used to investigate CO binding to the hexacoordinated heme in neuroglobin (Ngb) protein. Structural relaxation of the selected model system in the protein environment has been fully ...

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