Light-Induced Charge Transfer at Interface Between Lipid-Free RhTSPc Film and p-Si(111)

The present paper covers the lipid-free rhodium tetrasulfonato-phthalocyanine (RhTSPc) films prepared on p-Si(111) by using Langmuir-Blodgett technique. Their surface photovoltage spectra were measured. It was found that there is a strong interaction at the interface between the RhTSPc film and p-Si (111) and that the surface photovoltaic effect of the film system is maximum when only one monolayer of RhTSPc molecules coats p-Si(111), which is similar to that of CuTSPc films on p-Si(111) reported previously. These results confirm that only the monolayer of dye molecules being adjacent to the semiconductor surface plays a key role in the light-induced interfacial charge transfer process.     

Conformation of 1,2-Dimethoxyethane in Water

To understand the conformation of 1,2-dimethoxyethane (DME) in water, a system of two kinds of molecules, DME and H_2O, was focused. The interaction of various conformers of DME with water was studied by means of ab initio molecular orbital calculation with 6-31G (d) basis set. It is shown that there are two forms of interactions between the two molecules in the system, the close touched (H_2O attaches to the two oxygen atoms of DME) and the open touched (H_2O attaches to one oxygen atom of DME) structures. The conformation of DME is remarkably influenced by the interactions. Instead the ttt conformer is preferred in the gas state, with a close touched H_2O the tgt conformer becomes the most stable one. The obtained hydration energies show that the stabilized order of DME conformers by water is tgt>tgg′>ttt.     

Hydrogen bonding interactions between ethylene glycol and water: density,excess molar volume,and spectral study

Studies of the density and the excess molar volume of ethylene glycol (EG)-water mixtures were carried out to illustrate the hydrogen bonding interactions of EG with water at different temperatures. The re-sults suggest that a likely complex of 3 ethylene glycol molecules bonding with 4 water molecules in an ethylene glycol-water mixture (EGW) is formed at the maximal excess molar volume,which displays stronger absorption capabilities for SO2 when the concentration of SO2 reaches 400×10?6 (volume ratio) in the gas phase. Meanwhile,FTIR and UV spectra of EGWs were recorded at various EG concentra-tions to display the hydrogen bonding interactions of EG with water. The FTIR spectra show that the stretching vibrational band of hydroxyl in the EGWs shifts to a lower frequency and the bending vibra-tional band of water shifts to a higher frequency with increasing the EG concentration,respectively. Furthermore,the UV spectra show that the electron transferring band of the hydroxyl oxygen in EG shows red shift with increasing the EG concentration. The frequency shifts in FTIR spectra and the shifts of absorption bands in UV absorption spectra of EGWs are interpreted as the strong hydrogen bonding interactions of the hydrogen atoms in water with the hydroxyl oxygen atoms of EG.     

Mixed-conducting perovskite-type Sr_xBi_(1-X)FeO_(3-δ)oxygen-permeating membranes

SrxBi1-xFeO3- (SBF) series mixed conductors were synthesized using Standard ceramic method. The properties of such materials were characterized by XRD, O2-TPD techniques. Ab-normal crystal phenomena were found and explained and correlated with the oxygen permeation results. By analysis of the critical radius (rc), the degree of openness of the lattice (Fv) and the average metal-oxygen bonding energy of the perovskite lattice (ABE), it was proposed that the oxygen permeation flux is determined mainly by the oxygen diffusion rate in bulk when 1-x≤0.5, and by the concentration of oxygen vacancy when 1-x≥ 0.5. The stability of Sr0.5Bi0.5FeO3- was also investigated, and the high stability of it was attributed to the stable BO6 octahedra.     

CONFORMATIONAL ANALYSIS ON ANTICHOLINERGIC DRUG (Ⅰ) MOLECULAR MECHANICS MMPM CALCULATION OF ATROPINE AND OTHER ALKALOIDS IN THE BELLADONNA PLANT

Alkaloids of balladonna plant were studied by molecular mechanics MMPM calculation. The results showed that the ideal conformation was quite different from the structure found in the crystals of the alkaloids in belladonna plant. The intramolecular hydrogen bond was present between the hydroxy group and carbonyl oxygen atom in the ideal conformation for these alkaloids. The origin of asymmetrical molecules in nature obeys the lowest energy principle. This may be a reason why only S-(-) not R-(+)-isomer, only hyoscyamine not pseudotropine were found to be present in natural belladonna plant, The model of four recognition sites between anticholinergic drug-receptor interaction in mydriasis was suggested, in which the hydroxy group with 8～9 A distanced from nitrogen atom is possibly necessary for maximum mydriasis activity.     

Investigation on the photo-induced de-oxygenation process of myoglobin in aqueous solution by use of fluorescence spectroscopy

A photo-induced de-oxygenation process of myoglobin (Mb) in aqueous solution was investigated by use of fluorescence spectroscopy. The spectra are characterized by the fluorescence intensity declining gradually after each scan,and the decay of fluorescence intensity being significant in each scan,which is assigned to the release of oxygen from the opening of the heme-pockets induced by illumination. More illumination will cause more release of oxygen; if the temperature of an Mb solution is increased when it is illuminated,the rate of de-oxygenation will be higher. It was found that ligand-oxygen in Fe-porphyrin could be removed from Mb by nitrogen. This indicates that the interac-tion between oxy-Mb and other different gases can be tested by the method of fluorescence spectros-copy. In addition,fluorescence spectroscopy can be employed to probe the energy transfer between Fe-porphyrin and tryptophan or tyrosine in Mb molecules.     

Corrosion Inhibition of a Green Scale Inhibitor Polyepoxysuccinic Acid

The corrosion inhibition of a green scale inhibitor, polyepoxysuccinic acid (PESA) was studied based on dynamic tests. It is found that when PESA is used alone, it had good corrosion inhibition. So, PESA should be included in the category of corrosion inhibitors. It is not only a kind of green scale inhibitor, but also a green corrosion inhibitor. The synergistic effect betweenPESA and Zn2 or sodium gluconate is poor. However, the synergistic effect among PESA, Zn2 and sodium gluconate is excellent, and the corrosion inhibition efficiency for carbon steel is higher than 99%. Further study of corrosion inhibition mechanism reveals that corrosion inhibition of PESA is not affected by carboxyl group, but by the oxygen atom inserted. The existence of oxygen atom in PESA molecular structure makes it easy to form stable chelate with pentacyclic     

STUDIES ON HETEROLOGOUS EXPRESSION OF Rhizobium meliloti nifA GENE AND OXYGEN SENSITIVITY OF ITS PRODUCT

When the R. meliloti (Rm) nifA'-lacZ fusion-carrying plasmids were introduced intothe strains of Agrobacterium tumefaciens, R. trifolii and R. astragalus, β-galactosidaseactivity was demonstrated. However, activity was not induced by microaerobiosis. Further-more, R. meliloti nifA'-lacZ fusion was also not expressed in the nodule bacteroids ofR. trifolii and R. astragalus. We speculate that some factor(s) important for the inductionof Rm nifA presumed to be the fixLJ regulatory system would not be operative in thesebacteria. Experiments using R. meliloti nifH'-lacZ/ K. Pneumoniae nifH'-lacZ fusion and theconstitutive Rm nifA system to test the nifA-dependent expression of nifH'-lacZ underaerobic and microaerobic conditions in E. coli were performed. The inhibition of the RmnifA activation of nifH'-lacZ expression in the bacteria grown in the aerobic conditionwas shown. Assays on the Rm nifA-m RNA produced by the constitutive Rm nifA in E.coli under aerobic and microaerobic conditions with the cloned ni     

Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations

Surfactant molecules, when dispersed in solution, have been shown to spontaneously form aggregates. Our previous studies on molecular dynamics(MD) calculations have shown that ionic sodium dodecyl sulfate molecules quickly aggregated even when the aggregation number is small. The aggregation rate, however, decreased for larger aggregation numbers. In addition, studies have shown that micelle formation was not completed even after a 100 ns-long MD run(Chem. Phys. Lett. 2016, 646, 36). Herein, we analyze the free energy change of micelle formation based on chemical species model combined with molecular dynamics calculations. First, the free energy landscape of the aggregation, ?G_(i+j)~+, where two aggregates with sizes i and j associate to form the(i + j)-mer, was investigated using the free energy of micelle formation of the i-mer, G_i~+, which was obtained through MD calculations. The calculated ?G_(i+j)~+ was negative for all the aggregations where the sum of DS ions in the two aggregates was 60 or less. From the viewpoint of chemical equilibrium, aggregation to the stable micelle is desired. Further, the free energy profile along possible aggregation pathways was investigated, starting from small aggregates and ending with the complete thermodynamically stable micelles in solution. The free energy profiles, G(l, k), of the aggregates at l-th aggregation path and k-th state were evaluated by the formation free energy ∑_in_i( l,k)G_i~+ and the free energy of mixing ∑_in_i( l,k)k_BTln( n_i( l,k)/n( l,k)), where ni(l, k) is the number of i-mer in the system at the l-th i aggregation path and k-th state, with n(l,k)= ∑_n_i( l,k). All the aggregation pathways were obtained from the initial i state of 12 pentamers to the stable micelle with i = 60. All the calculated G(l, k) values monotonically decreased with increasing k. This indicates that there are no free energy barriers along the pathways. Hence, the slowdown is not due to the thermodynamic stability of the aggregates, but rather the kinetics that inhibit the association of the fragments. The time required for a collision between aggregates, one of the kinetic factors, was evaluated using the fast passage time, t_(FPT). The calculated t_(FPT) was about 20 ns for the aggregates with N = 31. Therefore, if aggregation is a diffusion-controlled process, it should be completed within the 100 ns-simulation. However, aggregation does not occur due to the free energy barrier between the aggregates, that is, the repulsive force acting on them. This may be caused by electrostatic repulsions produced by the overlap of the electric double layers, which are formed by the negative charge of the hydrophilic groups and counter sodium ions on the surface of the aggregates.     

Effect of Different Energy Sources on Ochrobactrum anthropi Bacteria Chromium Reduction

Ochrobactrum anthropi CTS-325 isolated from a chromium-contaminated site had better resistance to Cr(Ⅵ) in LB medium under aerobic condition.Meanwhile,it was found that the reduction of Cr(Ⅵ) is not complete during the experimental process.Therefore,a series of small molecule energy sources including nitrogen and carbon sources were added into the LB medium in the bacterial stationary phase to promote the chromium reducibility.The result showed that the bacterial growth was positively correlated with the chromium reduction.SDS-PAGE analysis indicated that the protein groups were changed when the bacteria were stimulated by the chromium.Additionally,it was revealed that O.anthropi CTS-325 could utilize the cheaper alternative of sugar(sucrose residue leaching solution) well for further growth and restart the chromium reduction,which offered a new method for practical appli-cations.     

Evaluation of human hemoglobin vesicle as an oxygen carrier: recovery from hemorrhagic shock in rabbits

The Neo Red Cell (NRC), an artificial oxygen carrier, has been developed and evaluated for its oxygen‐transporting capacity, hemodynamics and safety in experimental animals. Stroma‐free hemoglobin prepared from outdated human red blood cells was encapsulated in liposome capsules together with inositol hexaphosphate as an allosteric effector, coenzyme and substrates for reducing metHb formation. The NRCs were coated with polyethylene glycol bounded to phosphatidylethanolamine (PEG‐PE) as a surface modifier to prevent aggregation of NRC in plasma and to prolong the circulation time in the blood stream. The formation of metHb formation was reduced from 1%/hr to 0.5%/hr by incorporating a metHb reduction system into NRC. The efficacy of the NRC in tissue oxygenation and recovery from anemia was examined in rabbits which had been made severely anemic by drawing 85% of their blood and replacing it with NRC. All the animals infused with NRC recovered to pre‐anemic conditions within 6–8 hr and survived until they were sacrificed, 6 months after the exchange transfusion. Our observations suggest that NRCs constitute an efficient oxygen carrier not having serious adverse effects and associated with low metHb formation in vivo and during storage. Copyright © 2000 John Wiley & Sons, Ltd.     

Formation of nitrosothiols by the reaction of different forms of hemoglobin with (tetranitrosyl)bis(pyrimidin-2-ylthio)diiron

The reaction of hemoglobin (Hb), oxyhemoglobin (HbO₂), and methemoglobin (metHb) with the tetranitrosyl iron complex of the fu₂-S type [Fe₂(SC₄H₃N₂)₂(NO)₄] (1) was studied. The reaction results in the nitrosylation of the free SH group of 93-β-cysteine in these forms of hemoglobin. The change in the Hb, HbO₂, and metHb concentrations was monitored by spectrophotometry, recording the difference absorption spectra of the experimental systems with these forms of hemoglobin and the buffer containing complex 1 in the same concentration. The absorption spectra were processed to obtain the components using the MATHCAD method. The nitrosothiol concentration was determined by the Saville reaction. In a protic medium containing 3.3% DMSO, complex 1 spontaneously generates NO due to hydrolysis (k = 3.7 · 10^-4 s^-1). Oxyhemoglobin reacts with evolved NO to form metHb. Complex 1 reduces metHb with a high rate to yield Hb (k = 6.7 · 10^-3 s^-1) followed by the formation of HbNO (k = 6.5 · 10^-3 s^-1). Oxidized complex 1 yields NO with a higher rate than the starting complex does. The reaction of HbO₂ and metHb (0.02 mmo1 L^-1) with complex 1 affords nitrosothiols in micromolar concentration during 5 min, and no nitrosothiol is formed in the case of Hb.     

Characteristics and function of human hemoglobin vesicles as an oxygen carrier

A liposome‐encapsulated human hemoglobin (Neo Red Cell, (NRC) has been developed and evaluated as an artificial oxygen carrier. The NRC is a liposome‐encapsulated highly concentrated (>45%) stroma‐free human hemoglobin with inositol hexaphosphate (IHP as an allosteric effector), a coenzyme and substrates for reducing methemoglobin (metHb). The NRC's surface was coated with polyethylene glycol to prevent aggregation in plasma and to prolong their retention time in the blood stream. The oxygen binding behavior of the NRC in vitro was investigated and it was found that it effectively transports oxygen in vivo as an oxygen carrier. The oxygen binding behavior and kinetics were studied by the stopped‐flow method and the oxygen binding curve of the NRC was determined. The oxygen binding speed and binding coefficient (K_on) of NRC, washed human red blood cells (WRBC) and stroma‐free human hemoglobin (SFHb) were measured by stopped‐flow method. The oxygen binding speed of SFHb was the highest, while that of RBC was the lowest and that of NRC was intermediate. The oxygen binding of NRC ended within 60 msec when deoxy‐NRC was mixed with oxygen. The K_on of NRC was 2.9 × 10⁵, 10 times faster than that of RBC. The oxygen binding curve and P₅₀O₂ of NRC that contained various IHP concentrations were measured. The oxygen‐binding curve of the NRC sequentially shifted to the right as the IHP content was increased. Exchange transfusion of 70% was carried out for rats with NRC containing various concentrations of IHP and of Hb, and investigated the optimum concentration of NRC in vivo. The lactate value after exchange transfusion was three times higher than before exchange transfusion, when rats were subjected to exchange transfused with NRC that did not contain IHP. But the increase of lactate was suppressed when rats were transfused with NRC that contained IHP. When the Hb concentration of NRC was 5 and 6%, exchange transfused rats recovered to normality just like rats transfused with RBC. Copyright © 2000 John Wiley & Sons, Ltd.     

Fragmentation of oxime and silyl oxime ether odd‐electron positive ions by the McLafferty rearrangement: new insights on structural factors that promote α,β fragmentation

The McLafferty rearrangement is an extensively studied fragmentation reaction for the odd‐electron positive ions from a diverse range of functional groups and molecules. Here, we present experimental and theoretical results of 12 model compounds that were synthesized and investigated by GC‐TOF MS and density functional theory calculations. These compounds consisted of three main groups: carbonyls, oximes and silyl oxime ethers. In all electron ionization mass spectra, the fragment ions that could be attributed to the occurrence of a McLafferty rearrangement were observed. For t‐butyldimethylsilyl oxime ethers with oxygen in a β‐position, the McLafferty rearrangement was accompanied by loss of the t‐butyl radical. The various mass spectra showed that the McLafferty rearrangement is relatively enhanced compared with other primary fragmentation reactions by the following factors: oxime versus carbonyl, oxygen versus methylene at the β‐position and ketone versus aldehyde. Calculations predict that the stepwise mechanism is favored over the concerted mechanism for all but one compound. For carbonyl compounds, C–C bond breaking was the rate‐determining step. However, for both the oximes and t‐butyldimethylsilyl oxime ethers with oxygen at the β‐position, the hydrogen transfer step was rate limiting, whereas with a CH₂ group at the β‐position, the C–C bond breaking was again rate determining. n‐Propoxy‐acetaldehyde, bearing an oxygen atom at the β‐position, is the only case that was predicted to proceed through a concerted mechanism. The synthesized oximes exist as both the (E)‐ and (Z)‐isomers, and these were separable by GC. In the mass spectra of the two isomers, fragment ions that were generated by the McLafferty rearrangement were observed. Finally, fragment ions corresponding to the McLafferty reverse charge rearrangement were observed for all compounds at varying relative ion intensities compared with the conventional McLafferty rearrangement. Copyright © 2012 John Wiley & Sons, Ltd.     

Crystal Structure and Luminescence of a Europium Coordination Polymer {[Eu(p-MOBA)_3·2H_2O]·0.5H_2O· 0.5(4,4′-bipy)}_∞

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Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and （311） Stepped Surface

Introduction Atom adsorption on transition metal surfaces has attracted special attention as a base for understanding the fundamental processes of oxidative catalysis. Particularly interesting is the adsorption and diffusion of oxygen on well-defined metal surfaces. An oxygen covered palladium surface, for example, plays a central role in several important reactions such as oxidation of carbon monoxide and ammonia. In particular, the (100), (111), (110) surfaces and the interactions with oxyge…     

A Novel Cu(Ⅱ） Complex with 2,2′-Bipyridyl and L-Methioninate -synthesis,Characterization,Molecular Structure and Stability

The ternary Cu(II) complex with 2,2′‐bipyridyl (bipy) and L‐methioninate (L‐Met) has been synthesized and characterized by elemental analysis, molar conductivity, UV‐Vis spectra, IR spectra and pH‐potentiometric titration methods. The structure of the complex [Cu(L‐Met) (bipy) (H₂O)]ClO₄ · 3/8H₂O was characterized by the X‐ray diffraction analysis. It crystallizes in the triclinic system, space group P1 with four molecules in a unit cell of dimensions, a = 0.7656(2) nm, b = 1.3142(3) nm, c = 2.0596(4) nm, α = 97.70(3)°, β = 97.96(3)°, γ = 94.33(3)°, V= 2.0244(8) nm³, R₁, = 0.0441 and wR₂ = 0.0678. The crystal contains four crystllographically independent [Cu(L‐Met) (bipy) (H₂O)]⁺ complexes (Cu1—Cu4), having a distorted square‐pyramidal geometry with the same coordinated atoms around each copper center. The base plane is occupied by two nitrogen atoms of one bipy, the amino nitrogen atom and one carboxylate oxygen atom from each independent L‐Met moiety, and one water oxygen at an axial position. Cu1 and Cu3 are essentially enantiomers of Cu2 and Cu4. The four molecules are packed with each other by intermolecular hydrogen‐bonding and aromatic‐ring stacking interactions.     

Low‐Fouling Electrosprayed Hemoglobin Nanoparticles with Antioxidant Protection as Promising Oxygen Carriers

Despite all the attempts to create advanced hemoglobin (Hb)‐based oxygen carriers (HBOCs) employing an encapsulation platform, major challenges including attaining a high Hb loading and long circulation times still need to be overcome. Herein, the fabrication, for the first time, of nanoparticles fully made of Hb (Hb‐NPs) employing the electrospray technique is reported. The Hb‐NPs are then coated by antioxidant and self‐polymerized poly(dopamine) (PDA) to minimize the conversion of Hb into nonfunctional methemoglobin (metHb). The PDA shell is further functionalized with poly(ethylene glycol) (PEG) to achieve stealth properties. The results demonstrate that the as‐prepared Hb‐NPs are hemo‐ and biocompatible while offering antioxidant protection and decreasing the formation of metHb. Additionally, decoration with PEG results in decreased protein adsorption onto the Hb‐NPs surface, suggesting a prolonged retention time within the body. Finally, the Hb‐NPs also preserve the reversible oxygen‐binding and releasing properties of Hb. All in all, within this study, a novel HBOCs with high Hb content is fabricated and its potential as an artificial blood substitute is evaluated.     

Synthesis, infrared and mass spectral studies of substituted 2-cyclohexyl-2,3-dihydro-1h-1,3,2-benzodiazaphosphole 2-oxides

A series of the title compounds have been prepared and the structures assigned to them were confirmed by IR and mass spectra. The existence of hydrogen bonding between the amidic hydrogens and the phosphoryl oxygen in these compounds is indicated by theIR spectra. The benzodiazaphosphole ring system appears to be quite stable under electron impact. An interesting type of McLafferty rearrangement occurred in many of these molecules resulting in the formation of ions of benzodiazaphosphinous acid along with the ejection of cyclo-hexane moiety from the molecular ion. Cleavage of P-N bonds of the molecular ions leading to the formation of theo-phenylene diamine cations is observed     

Structural,spectroscopic and first‐principles studies of new aminocoumarin derivatives

The new aminocoumarin derivatives 3‐[1‐(3‐hydroxyanilino)ethylidene]‐3H‐chromene‐2,4‐dione, ( 1 ), 3‐[1‐(4‐hydroxyanilino)ethylidene]‐3H‐chromene‐2,4‐dione, ( 2 ), and 3‐[1‐(2‐hydroxyanilino)ethylidene]‐3H‐chromene‐2,4‐dione, ( 3 ), all C₁₇H₁₃NO₄, were synthesized by reacting an equimolar amount of 3‐acetyl‐4‐hydroxycoumarin and the corresponding aminophenol in absolute ethanol. Structural and spectroscopic analysis of these phases revealed that derivatives ( 1 ) and ( 2 ) are isomers of previously reported ( 3 ) [Brahmia et al. (2013). Acta Cryst. E 69 , o1296]. The crystal structures of meta derivative ( 1 ) and para derivative ( 2 ) were ab initio determined from powder X‐ray diffraction data using the direct‐space approach. Both ( 1 ) and ( 2 ) adopt the orthorhombic space group P2₁2₁2₁. These isomers show hydrogen bonds and rich π–π stacking, together with π…H interactions, which are built by conjugated systems of coumarin and phenol rings. In the crystalline lattice, the packing of ( 1 ) and ( 3 ) are mainly stabilized through O—H…O hydrogen bonding between neighbouring coumarin molecules, while hydrogen bonds between coumarin and water molecules build the stable crystal structure of derivative ( 2 ). A big similarity in the skeletons of the IR spectra of these isomers was noticed. Derivative ( 2 ) exhibits two weak bands which were not present in the spectra of the other two derivatives, at 2370 and 2948 cm^?1, which can be assigned to the O—H vibrations of the solvent (H₂O) trapped in the structure of ( 2 ). These aminocoumarin derivatives display absorption maxima in the visible region, attributed to π–π delocalization involving the whole electronic system of the compounds with a considerable charge‐transfer character originating from the aminophenyl ring and pointing towards the coumarin system which is characterized by a high electron‐accepting character. Additionally, the isolated molecular ground‐state geometries were optimized at the PBE0/TZP level and the electronic properties, molecular electrostatic potential and Hirshfeld charges were determined.