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Chemistry

2005

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Articles 31 - 60 of 645

Full-Text Articles in Physical Sciences and Mathematics

A Continuous Operation For Electroreduction Of Oxalic Acid To Glyoxylic Acid, Xiao-Hui Hu, Xiang-Fei Yan, Yu-Zhong Su, Jun Li Nov 2005

A Continuous Operation For Electroreduction Of Oxalic Acid To Glyoxylic Acid, Xiao-Hui Hu, Xiang-Fei Yan, Yu-Zhong Su, Jun Li

Journal of Electrochemistry

A simulative-continuous-operation approach was proposed to study the continuous operation for electroreduction of oxalic acid to gloxylic acid using a packed bed reactor and a parallel reactor with cooled cathode in order to solve the low productivity problem in current state by using traditional reactor.The effects of the concentration of oxalic acid and temperature on this process were also studied.Results showed that,after 30min of the reaction(residence time),the mass fraction of the produced glyoxylic acid in the catholic solution could reach 3.76% and 3.66% with respect to a saturated oxalic acid method and a step-temperature decreasing method.From this study,we conclude that …

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Electrochemical Performance Of Li_(3.22)Na_(0.569)Mn_(5.78)O_(12.0), Qing-Song Tong Nov 2005

Electrochemical Performance Of Li_(3.22)Na_(0.569)Mn_(5.78)O_(12.0), Qing-Song Tong

Journal of Electrochemistry

By selecting LiOH·H_(2)O and Mn(CH_(3)COO)_(2)2H_(2)O as starting-materials,the positive materials with the structure characterization of Li_(4)Mn_(5)O_(12)and composition of Li_(3.22)Na_(0.569)Mn_(5.78)O_(12.0)were prepared by two-phase sintering method consisted of microwave and solid-state sintering processes.XRD patterns data showed that a pure Li_(4)Mn_(5)O_(12)phase was obtained by the fore-treatment of microwave sintering and the post-treatment of the solid-state sintering at 380℃.The charge-discharge tests showed that the newly prepared sample exhibited an initial capacity of 132 mAh·g~(-1)and its capacity faded after 100 cycles was 6.8% lower as compared with 1st cycle capacity in the voltage range of 4.5 to 2.5 V.The sample stored for 4 months exhibited an …

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The Electrocatalystic Investigation Of 3,4-Dihydroxybenzoic Acid On The Modified Multiply Wall Carbon Nanotubes, Ming-Qi Li Nov 2005

The Electrocatalystic Investigation Of 3,4-Dihydroxybenzoic Acid On The Modified Multiply Wall Carbon Nanotubes, Ming-Qi Li

Journal of Electrochemistry

The electrochemical behavior of 3,4-Dihydroxybenzoic acid(DHBA)on modified multiply wall carbon nanotubes electrode was investigated by cyclic voltammetry(CV) and square wave voltammetry(SWV).Results show that in 0.1 mol/L HCl solutions the modified carbon nanotube electrode has an obvious electrocatalytic effect on the oxidation and deoxidization of DHBA.The oxidation current of DHBA is linear to it's concentration in the range of 4.0×10~(-6)～1.0×10~(-4) mol/L and 2.0×10~(-4)～8.0×10~(-4)1mol/L with correlation coefficient of 0.9995 and 0.9992.The detection limit is 1.0 ×10~(-6)mol/ L.

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The Optimal Sulfonation Conditions Of Self-Doped Polyaniline Obtained By Using Experimental Strategies, Wen-Yar Li, Chi-Chang Hu Nov 2005

The Optimal Sulfonation Conditions Of Self-Doped Polyaniline Obtained By Using Experimental Strategies, Wen-Yar Li, Chi-Chang Hu

Journal of Electrochemistry

The optimal sulfonation condition of self-doped sulfonated polyaniline(prepared from leucoemeraldinebase;denoted as LEB-SPANI) with a high electronic conductivity was obtained by experimental strategies,includingthe fractional factorial design(FFD) and central composite design(CCD).From the FFD experiment,the self-doped LEB-SPANI prepared at a lowtemperature(4oC),a short reaction time(1 h),and a small volume of fumingsulfuric acid(10 mL) showed a better conductivity(ca.127 mS/cm).In the CCD study coupled with a confirmationtest,the highest conductivity(ca.141 mS/cm) of the LEB-SPANI film was obtained under a sulfonation temperatureof 4oC,a sulfonation time of75 minutes,and a volume of8 mLof30% fuming sulfuric acid.The textural cha-racter-istics of self-doped LEB-SPANI were characterized by Fourier transform infrared(FTIR) spectroscopy,four-pointprobe method,and X-ray …

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The High Temperature Corrosion Of 2205 Duplex Stainless Steel With Nacl Deposit, Fu-Fu Peng, Chaur-Jeng Wang, Yu-Chang Lin Nov 2005

The High Temperature Corrosion Of 2205 Duplex Stainless Steel With Nacl Deposit, Fu-Fu Peng, Chaur-Jeng Wang, Yu-Chang Lin

Journal of Electrochemistry

The objective of this study was to figure out the hot corrosion behavior of 2205 duplex stainless steel(2205 DSS) within the temperature ranges from 550 to 850℃ in the static air condition with 2 mg/cm~(2)NaCl deposit,and in the air atmosphere condition with a constant flow rate of 500 vppm NaCl_((g)),respectively.Experimental results show that the hot corrosion kinetics met the parabolic rate law and the corrosion rate increased constantly with increasing temperature.The scales formed included Fe_(2)O_(3)/Fe_(3)O_(4)/Cr_(2)O_(3) and FeCr_(2)O_(4)from outer layer to inner layer.The sequence of formation is independent of the environment temperature,but the SiO_2 and NiO can be found in the …

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Electrochemical Oxidation Of Organic Additives In Tin Plating Electrolytes, Yin-Mei Cheng, Lan-Kun Cai, Qiang Song Nov 2005

Electrochemical Oxidation Of Organic Additives In Tin Plating Electrolytes, Yin-Mei Cheng, Lan-Kun Cai, Qiang Song

Journal of Electrochemistry

Cyclic voltammetry(CV) was used to characterize the voltammetric behaviours of organic additives,e.g.PSA(phenolsulfonic acid)、EN(ethoxylatedα-naphthol) and ENSA(ethoxylatedα-naphthol sulfonic acid),on the anode surface.In PSA solutions,an anodic peak was obtained and the peak potential was about 1.2V.In EN and ENSA solutions,two anodic peaks were obtained and the peak potentials were about(0.95V) and 1.3V.The products of galvanostatic electrolysis were separated by HPLC(high performance liquid chromatography) and analyzed by EI/MS(electron ionizing mass spectrometry).The mechnism of the electrochemical oxidation was also disussed.

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A Study Of Three Corrosion Inhibitors For Reinforcing Steel In Sps Solution By Electrochemical Methods, Bing Zhao, Rong-Gui Du, Chang-Jian Lin Nov 2005

A Study Of Three Corrosion Inhibitors For Reinforcing Steel In Sps Solution By Electrochemical Methods, Bing Zhao, Rong-Gui Du, Chang-Jian Lin

Journal of Electrochemistry

Some electrochemical techniques such as linear polarization,electrochemical noise and EIShave been employedto study the inhibition behavior of N-lauroyl sarcosinate,β-sodium glycerophosphate and D-sodium gluconate for the reinforcing steel immersed in simulated concrete pore solution(SPS) with NaCl addition.The results show that D-sodium gluconatehas an obvious inhibitive effect for the reinforcing steelin containingCl~(-)SPS solution.It has been proposed that the corrosion inhibition of D-sodium gluconate is due to its competitive adsorption and precipitation on steel surface in the simulated concrete environment.

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The Mechanism Of Ethylenediamine On Electroless Ni-B Alloy Deposition, Sen-Lin Wang Nov 2005

The Mechanism Of Ethylenediamine On Electroless Ni-B Alloy Deposition, Sen-Lin Wang

Journal of Electrochemistry

The effects of ethylenediamine stabilizer on the deposition rate and on the stability of the plating bath for electroless deposition of Ni-B alloy were investigated.It was found that the addition of ethylenediamine greatly enhances the stability of the electroless plating bath.The electrochemical polarization including cathodic and anodic polarizations measurements were carried out to examine the effect of ethylenediamine on the deposition process.The results show that ethylenediamine affects both the cathodic and the anodic polarization processes.The oxidation current of the reducer and the reduction current of Ni-B alloy decrease greatly when ethylenediamine was added into the plating bath.The infrared spectroscopy(IR) experiments …

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Electrochemical Disinfection Method To Treat Wastewater From Hospitals, Lizhi-Fu Lizhi-Fu Nov 2005

Electrochemical Disinfection Method To Treat Wastewater From Hospitals, Lizhi-Fu Lizhi-Fu

Journal of Electrochemistry

Electrochemical disinfection method was used to treat wastewater from hospitals.The mechanism of electrochemical disinfection was researched by using the different anode materials.The results showed that when the titanium coated with noble metal(Ru、Pt、Ir)oxide was used as an anode and stainless steel as a cathode,the current density was 6 mA/cm~(2),hydraulic retention time was 15 min,air flow rate was 40 L/h,the rate of anode effective area to the inner water volume was 1.0,the amount of total colibacillus was below 500 CFU/L after electrochemical disinfection,All these meet the first order of Effluent Discharge Standard(GB8978-98).

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Electrochemical Controllable Preparation Of Hydroxyapatite Coating With Different Morphologies And Preliminary In Vitro Tests, Hai-Yan Shi, Ren Hu, Chang-Jian Lin Nov 2005

Electrochemical Controllable Preparation Of Hydroxyapatite Coating With Different Morphologies And Preliminary In Vitro Tests, Hai-Yan Shi, Ren Hu, Chang-Jian Lin

Journal of Electrochemistry

The Controllable electrochemical deposition has been developed to prepare the hydroxyapatite(HA) coatings on Ti substrate with different morphologies and structures.Three kinds of typical topography of HA coatings,i.e.standing-up,flower and ordered porous structures have been obtained.The XRD and FTIR results demonstrate high crystallinity of the coating and exclusion of other forms of calcium phosphates.In vitro tests reveal that the biological property is largely dependent on the structure and morphology of the HA coating.It has been found that all pure HA coating show good biocompatibilities,while only the HA coating with ordered porous structures exhibits best bioactivities.

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Electrochemical Properties Of Aloe Emodin In Aqueous And Nonaqueous Solvents, Li-Ying Huang, Zhong-Cheng Wang, Li-Min Lai, Xin-Hua Lin, Wei Chen Nov 2005

Electrochemical Properties Of Aloe Emodin In Aqueous And Nonaqueous Solvents, Li-Ying Huang, Zhong-Cheng Wang, Li-Min Lai, Xin-Hua Lin, Wei Chen

Journal of Electrochemistry

Electrochemical properties of Aloe emodin in aqueous and nonaqueous solvents of DMSO were studied by cyclic voltammetry and linear sweep voltammetry at a platinum electode.A pairs of currents on the voltammogram may be attributed to a quasi-reversible-one-electron transfer in HAc-NaAc and DMSO,the peak potential in DMSO was found to move more negatively compared with that in HAc-NaAc.A new method for Aloe emodin determination is described.The peak current is proportional to the concentration of Aloe emodin over the ranges of 1.0×10~(-5)~6.0×10~(-4)mol/L.(The electrochemical properties of Aloe emodin were related to solvents.)

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Solid Oxide Fuel Cells-Materials And Prospects, Molenda Janina, Marzec Jacek Nov 2005

Solid Oxide Fuel Cells-Materials And Prospects, Molenda Janina, Marzec Jacek

Journal of Electrochemistry

The paper summarizes and discusses the basic properties of solid oxide fuel cell(SOFC) components(electrode materials and electrolyte) from the point of view of their essential functional parameters suck as chemicalstability,transport,catalytic and thermomechanical properties under operational conditions in a SOFC.An interrela-tion between the defect structure of these materials related to oxygen nonstoichiometry and their electronic propertiesand catalytic activity was shown.Single-chamber fuel cell concept was also presented.

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Effect Of Hco_3~-Concentration On Co_2 Corrosion In Gas And Oil Fields, Guo-An Zhang Nov 2005

Effect Of Hco_3~-Concentration On Co_2 Corrosion In Gas And Oil Fields, Guo-An Zhang

Journal of Electrochemistry

The effecs of HCO_3~-concentration on CO_(2) corrosion in gas and oil fields were investigated by carrying out potentiodynamic scans and weight loss tests.Potentiodynamic polarization curves showed that the cathodic current density decreased with cm increase of HCO_3~-concentration when [HCO_3~-] was lower than 0.042(mol/L.)The cathodic reations were promoted by increasing [HCO_3~-] when it reached 0.126 mol/L,(Anodic) behavior was an active process at low er [HCO_3~-] concentration and the anodic current density decreased with the increase of [HCO_3~-] concentration.An evident active-passive behavior exhibited in anodic process at 0.126 mol/L HCO_3~-.Under high pressure and high temperature,the corrosion rate of steel X65 decreased with …

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An Investigation On Poly(Vinyl Chloride-Co-Isobutyl Vinyl Ether) Coatings Modified By Rutile Nano-Tio_2 Pastes, Xiang Bin Nov 2005

An Investigation On Poly(Vinyl Chloride-Co-Isobutyl Vinyl Ether) Coatings Modified By Rutile Nano-Tio_2 Pastes, Xiang Bin

Journal of Electrochemistry

The anti-corrosion coating of Poly(Vinyl Chloride-Co-Isobutyl Vinyl Ether)(PVCCIVE) was modified by rutile nano-TiO_(2).The influence of nano-TiO_(2) pastes on the coating's corrosion resistance was investigated through electrochemistry impedance spectroscopy(EIS).The results show that the addition of nano-TiO_(2) pastes does not have obvious effect on the coating's performance of adhesion,flexility,impact resistance,but improves the coating's UV resistance and the gloss.Meanwhile,with the proper addition of rutile nano-TiO_(2) pastes,the(anti)-corrosion behavior of the coating was advanced.

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A Study Of Overcharge Characteristic Of Lithium-Ion Cells, Jing Pang, Shi-Gang Lu, Sha Liu Nov 2005

A Study Of Overcharge Characteristic Of Lithium-Ion Cells, Jing Pang, Shi-Gang Lu, Sha Liu

Journal of Electrochemistry

The overcharge characteristics and effect factors of lithium-ion cells containing LiMn_(2)O_(4)cathodes were studied in detail.Overcharge testing of Lithium-ion cells with a systematic variation in the cell balance demonstrated that the overcharge characteristics of Lithium-ion cells was affected by the amount of cathode in the cells,which is independent of the amount of anode material.The rate of charge was found to be an important parameter,as electrolyte complete decomposition at low charge rates caused the end of overcharge testing,while high charge rates accelerated the rate of heat generation in the cells and the cell temperature increased as a result of insufficient heat dissipation.The …

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An Electrochemical Study Of Electroless Copper Plating Using Glyoxylic Acid As Reducing Agent, Li-Qiong Wu, Fang-Zu Yang Nov 2005

An Electrochemical Study Of Electroless Copper Plating Using Glyoxylic Acid As Reducing Agent, Li-Qiong Wu, Fang-Zu Yang

Journal of Electrochemistry

The electroless copper plating using glyoxylic acid as a reducing agent,Na_(2)EDTA as a chelating agent and K_(4)Fe(CN)_(6) and 2,2'-dipyridyl as additives was studied.The effect of chelating agent and addtives on the polangation behaviovs of copper reduction and glyoxylie acid oxidation were analyzed by linear sweep voltammetry.The results mainly demonstrated that the chelating agent hindered both the oxidation of glyoxylic acid and the reduction of copper complexing ions.It has revealed that K_(4)Fe(CN)_(6)and 2,2'-dipyridyl(with the content over than 20 mg/L)both played negative actions on the oxidation of glyoxylic acid.

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The Deactivation Mechanism Of Metal Oxide Anodes Under Alternative Current Electrolysis Condition, Jun-Tao Wang Nov 2005

The Deactivation Mechanism Of Metal Oxide Anodes Under Alternative Current Electrolysis Condition, Jun-Tao Wang

Journal of Electrochemistry

The metal oxide anodes coated on titanium used in seawater electrolysis were prepared by thermal decomposition.Their morphologies、compositions and phase structures were determined by scanning electron microscope(SEM)、energy dispersive X-ray detector(EDX) and X-ray diffraction(XRD).The electrochemical properties of the anodes were characterized by accelerated life test,cyclic voltammetry and electrochemical impedance spectroscopy.SEM、EDX and XRD showed that solid solution structures of(Ru,Ir,Ti)O_(2)and(Ir,Ti)O_(2) were formed after pyrolysis,the solid solution structures and active components were disappeared after the deactivation of the anodes.Electrochemical results indicated that the active area decreased and the coating resistance increased,which are resulted by active component falling off from the anode surfaces.Hence,the deactivation of the …

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Spectroscopic, Electrochemical And Mass Spectrometric Investigation Of Anion Binding By Tripodal Molecular Receptors, Richild Alecia Currie Nov 2005

Spectroscopic, Electrochemical And Mass Spectrometric Investigation Of Anion Binding By Tripodal Molecular Receptors, Richild Alecia Currie

FIU Electronic Theses and Dissertations

The synthesis and anion binding properties of a fluorescent tripodal n-dansylamide (2) and a redox active tripodal quinone-based (3) receptor derived from 1,3,5-tris-(aminomethyl)-2,4,6-triethylbenzene. Herein the investigation of anion binding by these receptors via 1H-NMR, FT-IR, UV-Visible, and (APCI-MS) is reported. Fluorescence and electrochemical studies determined the ability of these receptors to sense anions. The downfield chemical shift changes in the 1H-NMR spectra and the low energy shifts of the νN-H stretching frequency in the FT-IR spectra indicated anion binding via hydrogen bonding. The binding constants for anion-receptor complex formation were determined and …

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Process For The Preparation Of Citalopram Intermediate, Aslam A. Malik, Hasan Palandoken, Joy A. Stringer, Dershing Huang, Antonio Romero, Olivier Dapremont Nov 2005

Process For The Preparation Of Citalopram Intermediate, Aslam A. Malik, Hasan Palandoken, Joy A. Stringer, Dershing Huang, Antonio Romero, Olivier Dapremont

Chemistry and Biochemistry

The present invention provides, inter alia, a novel process for the preparation of Citalopram, a known antidepressant.

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Second Oh Overtone Excitation And Statistical Dissociation Dynamics Of Peroxynitrous Acid, I. M. Konen, E. X.J. Li, Thomas Alex Stephenson, M. I. Lester Nov 2005

Second Oh Overtone Excitation And Statistical Dissociation Dynamics Of Peroxynitrous Acid, I. M. Konen, E. X.J. Li, Thomas Alex Stephenson, M. I. Lester

Chemistry & Biochemistry Faculty Works

The second OH overtone transition of the trans-perp conformer of peroxynitrous acid (tp-HOONO) is identified using infrared action spectroscopy. HOONO is produced by the recombination of photolytically generated OH and NO(2) radicals, and then cooled in a pulsed supersonic expansion. The second overtone transition is assigned to tp-HOONO based on its vibrational frequency (10 195.3 cm(-1)) and rotational band contour, which are in accord with theoretical predictions and previous observations of the first overtone transition. The transition dipole moment associated with the overtone transition is rotated considerably from the OH bond axis, as evident from its hybrid band composition, indicating …

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The Role Of Phosducin-Like Protein And The Cytosolic Chaperonin Cct In G Beta Gamma Dimer Assembly, Ting Hu Nov 2005

The Role Of Phosducin-Like Protein And The Cytosolic Chaperonin Cct In G Beta Gamma Dimer Assembly, Ting Hu

Theses and Dissertations

Phosducin-like protein (PhLP), a G protein beta gamma subunit dimer binder and G protein signaling regulator, was suggested to regulate the activity of cytosolic chaperonin CCT by their high affinity interaction. In the present study, the three-dimensional structure of PhLP:CCT complex has been solved by cryoelectron microscopy. PhLP was found to bind only one of the chaperonin rings with both N- and C-terminal domains. It spans the central folding cavity of CCT and interacts with two opposite sides of the top apical region, inducing the constraining of the entry of the folding cavity. These findings support a putative role of …

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1,4-Dimethyl-1,4-Diazoniabicyclo[2.2.2]Octane Diiodide Acetonitrile Solvate, Daron E. Janzen, Paul C. Ewbank, Kent R. Mann Nov 2005

1,4-Dimethyl-1,4-Diazoniabicyclo[2.2.2]Octane Diiodide Acetonitrile Solvate, Daron E. Janzen, Paul C. Ewbank, Kent R. Mann

Daron E Janzen, Ph.D.

No abstract provided.

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Structural And Chiroptical Properties Of The Two Coordination Isomers Of Ybdota-Type Complexes, Lorenzo Di Bari, Gennaro Pescitelli, A. Dean Sherry, Mark Woods Nov 2005

Structural And Chiroptical Properties Of The Two Coordination Isomers Of Ybdota-Type Complexes, Lorenzo Di Bari, Gennaro Pescitelli, A. Dean Sherry, Mark Woods

Chemistry Faculty Publications and Presentations

Studies of the structural, physical, and chemical properties of the lanthanide(III) complexes of DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) and related ligands are often complicated by the presence of two coordination isomers in solution. Since these coordination isomers are in exchange and cannot be separated, many techniques offer information only on the weighted average of the two isomers. Lanthanide ion complexes formed with the ligands S(RRRR)NO2BnDOTMA and S(SSSS)NO2BnDOTMA preferentially adopt only one of the two common coordination isomers in solution, so the ytterbium complexes of these ligands offer a unique opportunity to study …

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Inhibition Of Cellular Respiration By Doxorubicin, Zhimin Tao, Henry G. Withers, Harvey S. Penefsky, Jerry Goodisman, Abdul Kader Souid Nov 2005

Inhibition Of Cellular Respiration By Doxorubicin, Zhimin Tao, Henry G. Withers, Harvey S. Penefsky, Jerry Goodisman, Abdul Kader Souid

Chemistry - All Scholarship

Doxorubicin executes apoptosis, a process known to produce leakage of cytochrome c and opening of the mitochondrial permeability transition pores. To define the loss of mitochondrial function by apoptosis, we monitored cellular respiration during continuous exposure to doxorubicin. A phosphorescence analyzer capable of stable measurements over at least 5 h was used to measure [O(2)]. In solutions containing glucose and cells, [O(2)] declined linearly with time, showing that the kinetics of oxygen consumption was zero order. Complete inhibition of oxygen consumption by cyanide indicated that oxidations occurred in the respiratory chain. A decline in the rate of respiration was evident …

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Palladium-Imidazolium Carbene Catalyzed Heck Coupling Reactions And Synthesis Of A Novel Class Of Fluoroanthracenylmethyl Ptc Catalysts, Jiuqing Zhang Nov 2005

Palladium-Imidazolium Carbene Catalyzed Heck Coupling Reactions And Synthesis Of A Novel Class Of Fluoroanthracenylmethyl Ptc Catalysts, Jiuqing Zhang

Theses and Dissertations

Palladium catalyzed Heck coupling with aryl and alkenyl halides has become a powerful means of carbon-carbon bond formation. This standard synthetic method has been developed to a high level of utility using various catalysts, conditions and substrates. Yet significant drawbacks remain, including poor reactivity, the need for high temperatures and base, limited substrate generality, and selectivity. Mixed products often suffer from olefin migration following insertion. N-Heterocyclic carbenes (NHC) have proven to be electron-rich donors which provide higher stability and reactivity than phosphines. In a previous paper reported by our research group the imidazolium-palladium carbene has proven to be highly efficient …

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Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz Nov 2005

Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz

Faculty Publications

Nonadiabatic effects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets. …

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Macromolecules In Graz, Austria, December 3, 2004, Otto Vogl, Volker Ribitsch Nov 2005

Macromolecules In Graz, Austria, December 3, 2004, Otto Vogl, Volker Ribitsch

Emeritus Faculty Author Gallery

No abstract provided.

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Performance Of Binary-Encounter-Bethe (Beb) Theory For Electron-Impact Ionization Cross Sections Of Molecules Containing Heavy Elements (Z > 10), Gregory E. Scott, Karl K. Irikura Nov 2005

Performance Of Binary-Encounter-Bethe (Beb) Theory For Electron-Impact Ionization Cross Sections Of Molecules Containing Heavy Elements (Z > 10), Gregory E. Scott, Karl K. Irikura

Chemistry and Biochemistry

The binary-encounter-Bethe (BEB) theory developed by Kim and coworkers has been successful for computing electron-impact ionization cross sections of many molecules. However, some recent publications have stated that BEB theory performs poorly for molecules that contain heavier elements such as chlorine and sulfur. We have found that the BEB calculations in those publications were performed incorrectly. When performed correctly, BEB predictions are as good for heavy-element molecules as for light-element molecules. We recommended recently that an alternative, less-confusing procedure be used for molecules that contain heavier elements. The alternative procedure, based upon effective core potentials (ECPs), does not require explicit …

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Macromolecules In Graz, Austria, December 3, 2004, Otto Vogl, Volker Ribitsch Nov 2005

Macromolecules In Graz, Austria, December 3, 2004, Otto Vogl, Volker Ribitsch

Otto Vogl

No abstract provided.

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Large-Scale Molecular-Dynamics Simulation Of Nanoscale Hydrophobic Interaction And Nanobubble Formation, Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki, S. Yoo, Xiao Cheng Zeng Nov 2005

Large-Scale Molecular-Dynamics Simulation Of Nanoscale Hydrophobic Interaction And Nanobubble Formation, Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki, S. Yoo, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

We performed large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction manifested by the formation of nanobubble between nanometer-sized hydrophobic clusters at constrained equilibrium. Particular attention is placed on the tendency of formation and stability of nanobubbles in between model nanoassemblies which are composed of hydrophobic clusters (or patches) embedded in a hydrophilic substrate. On the basis of physical behavior of nanobubble formation, we observed a change from short-range molecular hydrophobic interaction to midrange nanoscopic interaction when the length scale of hydrophobe approaches to about 1 nm. We investigated the behavior of nanobubble formation with several different patterns of nonpolar-site distribution on …

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