Comparative Studies on the Behavior of 3-Amino-2-phenyl-4(3 H )-quinazolinone Towards Some Organophosphorus Reagents

The reaction of 3-amino-2-phenyl-4(3H)-quinazolinone with oxovinylidenetriphenylphosphorane afforded 5-phenylpyrazolo[1,5-c] quinazoline-2(3H)-one and triphenylphosphine oxide. On the other hand, when quinazolinone reacts with phosphorus ylides, the corresponding phosphorane adducts were obtained. Moreover, quinazolinone reacts with trisdialkylaminophosphines to give the new (dialkylamino)oxophosphonium dipolar products. Possible reaction mechanisms are considered and the structural assignments are based on analytical and spectroscopic results.     

Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study

This paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeling means, namely the nature of the ligands and the size of the cavities. We demonstrated that amongst three Zr-based MOFs, MIP-202 has the highest affinity for CO₂ (−50 kJ·mol⁻¹ at low coverage against around −20 kJ·mol⁻¹ for MOF-801 and Muc Zr MOF), which could be related to the presence of amino functions borne by its aspartic acid ligands as well as the presence of extra-framework anions. On the other side, regardless of the ligand size, these three materials were able to adsorb similar amounts of carbon dioxide at 1 atm (between 2 and 2.5 µmol·m⁻² at 298 K). These experimental findings were consistent with modeling studies, despite chemisorption effects, which could not be taken into consideration by classical Monte Carlo simulations. Ethanol adsorption confirmed these results, higher enthalpies being found at low coverage for the three materials because of stronger van der Waals interactions. Two distinct sorption processes were proposed in the case of MIP-202 to explain the shape of the enthalpic profiles.     

Diabatic investigation for the NaRb molecule

An extensive diabatic investigation of the NaRb species has been carried out for all excited states up to the ionic limit Na^‐Rb⁺. An ab initio calculation founded on the pseudopotential, core polarization potential operators and full configuration interaction has been used with an efficient diabatization method involving a combination of variational effective hamiltonian theory and an effective overlap matrix. Diabatic potential energy curves and electric dipole moments (permanent and transition) for all the symmetries Σ⁺, Π, and Δ have been studied for the first time. Thanks to a unitary rotation matrix, the examination of the diabatic permanent dipole moment (PDM) has shown the ionic feature clearly seen in the diabatic ¹Σ⁺ potential curves and confirming the high imprint of the Na^‐Rb⁺ ionic state in the adiabatic representation. Diabatic transition dipole moments have also been computed. Real crossings have been shown for the diabatic PDM, locating the avoided crossings between the corresponding adiabatic energy curves.     

Electrosynthesis,characterization and photoconducting performance of copolymer poly(terthiophene + sexithiophene + TiO<Subscript>2</Subscript>)/ITO composite material

In the present work, a new composite material poly(3T + 6T + TiO₂) was electrochemically synthesized. This composite material was synthesized in a solution of (CH2Cl2/TBAP) containing the monomers (terthiophene), (sexithiophene) and semiconductor (TiO₂) particles. The preparedsamples were characterized electrochemically by cyclic voltamperometry (CV) and spectrometry analysis by scanning electron microscopy (SEM), ultraviolet-visible (UV-Vis) absorption spectroscopy, energy dispersive X-ray spectroscopy (EDX) and fourier transform infrared spectroscopy (FTIR), respectively. The effect of TiO₂ concentration in the solution on dispersed microparticle entity and on the photocurrent response was investigated. The results showed that TiO₂ particles were dispersed and codeposited into the copolymer poly(3T + 6T + TiO₂) matrix, and titanium atom was confirmed by EDX spectra. From SEM images, the TiO₂ has a spherical shape and micrometer size. The FTIR spectrum indicated that titanium dioxide do not show a significant modification in terms of band shape and no interaction between polymers and TiO₂ particles. Furthermore, the results showed that the composite films with different amounts of TiO₂ exhibit good photocurrent properties which imply that these composites films can be used in various fields, such as photoelectrochemical applications as photovoltaic cells.     

Decomposition of Triethylamine Over Acid Catalysts

The effect of hydrochloric acid, boric acid, and silica content in alumina on its catalytic activity towards the decomposition of triethylamine was investigated at 310°, 320°, and 330°. The study was carried out in a flow system and the reaction product was analyzed chromotographically. Ethylene formation is a zero order reaction independent of the partial pressure of triethylamine. Treating γ-alumina with hydrochloric acid increases its catalytic activity towards ethylene formation whereas silica-alumina is less active than γ-alumina. Boric acid-treated alumina has the same activity of γ-alumina. Formation of ethylene from preadsorbed triethylamine was studied. The similarity between reactions of aliphatic alcohols and amines over acid catalysts is concluded.     

An interlaboratory capillary zone electrophoresis-UV study of various monoclonal antibodies,instruments, and ε-aminocaproic acid lots

Capillary zone electrophoresis ultraviolet (CZE-UV) has become increasingly popular for the charge heterogeneity determination of mAbs and vaccines. The ε-aminocaproic acid (eACA) CZE-UV method has been used as a rapid platform method. However, in the last years, several issues have been observed, for example, loss in electrophoretic resolution or baseline drifts. Evaluating the role of eACA on the reported issues, various laboratories were requested to provide their routinely used eACA CZE-UV methods, and background electrolyte compositions. Although every laboratory claimed to use the He et al. eACA CZE-UV method, most methods actually deviate from He's. Subsequently, a detailed interlaboratory study was designed wherein two commercially available mAbs (Waters’ Mass Check Standard mAb [pI 7] and NISTmAb [pI 9]) were provided to each laboratory, along with two detailed eACA CZE-UV protocols for a short-end, high-speed, and a long-end, high-resolution method. Ten laboratories participated each using their own instruments, and commodities, showing excellence method performance (relative standard deviations [RSDs] of percent time-corrected main peak areas from 0.2% to 1.9%, and RSDs of migration times from 0.7% to 1.8% [n = 50 per laboratory], analysis times in some cases as short as 2.5 min). This study clarified that eACA is not the main reason for the abovementioned variations.     

The effect of oxygen exposure on pentacene electronic structure

We use ultraviolet photoelectron spectroscopy to investigate the effect of oxygen and air exposure on the electronic structure of pentacene single crystals and thin films. It is found that O₂ and water do not react noticeably with pentacene, whereas singlet oxygen/ozone readily oxidize the organic compound. Also, we obtain no evidence for considerable p-type doping of pentacene by O₂ at low pressure. However, oxygen exposure lowers the hole injection barrier at the interface between Au and pentacene by 0.25 eV, presumably due to a modification of the Au surface properties.     

Development of the analytical methods and reference materials program for dietary supplements at the National Institutes of Health

The need for validated analytical methods and reference materials to identify and measure constituents in dietary supplements is essential. Such methods allow for the documentation that products meet manufacturer's specifications and contain what their labels declare. In March 2003, the U.S. Food and Drug Administration issued a proposed rule that would establish specific current good manufacturing practices for dietary supplements. This proposed rule requires that companies create a quality control unit to set specifications and ensure compliance with these specifications using scientifically valid procedures. This report provides insights and lessons learned from 3 meetings the Office of Dietary Supplements (ODS) at the National Institutes of Health helped organize. These meetings were structured to (1) educate individuals about the importance and need for validated analytical methods and reference materials to identify and quantify constituents of dietary supplements; (2) identify resources required to fulfill this need; and (3) serve as a platform to obtain input from interested parties to help frame the research agenda for the Dietary Supplements Methods and Reference Materials Program within ODS. Stakeholder's opinions and views expressed at these 3 meetings are outlined in this report.     

A Calculation of the Culler-shalen Seminorms Associated to Small Seifert Dehn Fillings

We determine the relationship between the multiplicities ofthe zeros of certain rational functions defined on the SL₂(C)and PSL₂C character varieties of knot exteriors. This leadsto a formula for the Culler–Shalen seminorms associatedto small Seifert Dehn fillings of such manifolds. 2000 MathematicsSubject Classification: 57M05, 57M27, 57R65.     

Improved Euler–Maruyama Method for Numerical Solution of the Itô Stochastic Differential Systems by Composite Previous-Current-Step Idea

In this paper, by composite previous-current-step idea, we propose two numerical schemes for solving the Itô stochastic differential systems. Our approaches, which are based on the Euler–Maruyama method, solve stochastic differential systems with strong sense. The mean-square convergence theory of these methods are analyzed under the Lipschitz and linear growth conditions. The accuracy and efficiency of the proposed numerical methods are examined by linear and nonlinear stochastic differential equations.