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Possible Reaction Mechanism (possible + reaction_mechanism)
Selected AbstractsSynthesis, Characterization and Ionic Conductive Properties of Phosphorylated Chitosan MembranesMACROMOLECULAR CHEMISTRY AND PHYSICS, Issue 5-6 2003Ying Wan Abstract Phosphorylated chitosan membranes were prepared from the reaction of orthophosphoric acid and urea on the surface of chitosan membranes in N,N -dimethylformamide. Their ionic conductivity in the wet state was investigated. Chemical modifications contributed to improved ionic conductivities of the chitosan membranes. Compared to the unmodified chitosan membranes, it was found that hydrated phosphorylated chitosan membranes with an appropriate phosphorus content showed an increasing ionic conductivity of about one order of magnitude. The phosphorylation reaction mechanism was explained based on 13C and 31P NMR measurements. It was also observed that the crystallinity of the phosphorylated chitosan membranes and the corresponding swelling indices were changed pronouncedly, but these membranes did not lose either their tensile strength or thermal stability to a significant degree in comparison with the unmodified chitosan membranes. Possible reaction mechanism for preparation of phosphorylated chitosan membranes. [source] An appraisal of methods for measurement of pesticide transformation in the groundwater zone,PEST MANAGEMENT SCIENCE (FORMERLY: PESTICIDE SCIENCE), Issue 4 2001Minze Leistra Abstract Laboratory and field studies show that pesticides may be transformed in the groundwater zone. Possible reaction mechanisms are chemical hydrolysis, catalytic reduction and aerobic or anaerobic microbial transformation. Transformation in the groundwater zone can be an important element in the advanced evaluation of the potential risk arising from a pesticide in the public drinking water supply. However, rate and pathway of transformation can show large differences, depending on the bio-geochemical conditions in the groundwater zone. Knowledge of the reaction mechanisms and the effect of aquifer conditions would allow vulnerable and low-vulnerable application areas for a pesticide to be delimited. An outline is given of possible approaches to quantifying these transformation processes and using the results in registration procedures, especially in the EU and its member states. Furthermore, areas where there is need for continued research and better understanding are highlighted. © 2001 Society of Chemical Industry [source] An Efficient Method for the Synthesis of Benzo[f]quinoline and Benzo[a]phenanthridine Derivatives Catalyzed by Iodine by a Three-Component Reaction of Arenecarbaldehyde, Naphthalen-2-amine, and Cyclic KetoneEUROPEAN JOURNAL OF ORGANIC CHEMISTRY, Issue 20 2008Xiang-Shan Wang Abstract A mild, efficient, and general method for the synthesis of benzo[f]quinoline and benzo[a]phenanthridine derivatives by a three-component reaction of arenecarbaldehyde, naphthalen-2-amine, and cyclic ketone using iodine as catalyst is described. A possible reaction mechanism for the formation of the product is proposed based on further experimental results.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008) [source] A Convenient and Efficient Rhenium-Catalyzed Hydrosilylation of Ketones and AldehydesADVANCED SYNTHESIS & CATALYSIS (PREVIOUSLY: JOURNAL FUER PRAKTISCHE CHEMIE), Issue 11-12 2009Hailin Dong Abstract The easily available rhenium(I) complex [Re(CH3CN)3Br2(NO)] catalyzes the homogeneous hydrosilylation of a great variety of organic carbonyl compounds (ketones and aldehydes). The reaction is quite sensitive to the solvent applied. Chlorobenzene was found to be superior over all the other solvents used. Various aliphatic and aromatic silanes were tested. Excellent yields were achieved at 85,°C in chlorobenzene using triethylsilane, the reaction affording TOF values of up to 495,h,1. A possible reaction mechanism for the hydrosilylation is presented. [source] Flow injection chemiluminescence determination of dihydralazine sulphate based on permanganate oxidation sensitized by rhodamine BLUMINESCENCE: THE JOURNAL OF BIOLOGICAL AND CHEMICAL LUMINESCENCE, Issue 6 2004Xiao-Feng Yang Abstract A novel ,ow injection chemiluminescence (CL) method for the determination of dihydralazine sulphate (DHZS) is described. The method is based on the CL produced during the oxidation of DHZS by acidic permanganate solution in the presence of rhodamine B. Rhodamine B is suggested as a ,uorescing compound for the energy-transferred excitation. The CL emission allows quantitation of DHZS concentration in the range 5,800 ng/mL, with a detection limit of 1.9 ng/mL (3,). The experimental conditions for the CL reaction are optimized and the possible reaction mechanism is discussed. The method has been applied to the determination of DHZS in pharmaceutical preparations and compares well with the high performance liquid chromatography (HPLC) method. Copyright © 2004 John Wiley & Sons, Ltd. [source] Formation of 8-nitroguanine and 8-oxoguanine due to reactions of peroxynitrite with guanineJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 8 2007N. R. Jena Abstract Reactions of peroxynitrite with guanine were investigated using density functional theory (B3LYP) employing 6-31G** and AUG-cc-pVDZ basis sets. Single point energy calculations were performed at the MP2/AUG-cc-pVDZ level. Genuineness of the calculated transition states (TS) was tested by visually examining the vibrational modes corresponding to the imaginary vibrational frequencies and applying the criterion that the TS properly connected the reactant and product complexes (PC). Genuineness of all the calculated TS was further ensured by intrinsic reaction coordinate (IRC) calculations. Effects of aqueous media were investigated by solvating all the species involved in the reactions using the polarizable continuum model (PCM). The calculations reveal that the most stable nitro-product complex involving the anion of 8-nitroguanine and a water molecule i.e. 8NO2G, + H2O can be formed according to one reaction mechanism while there are two possible reaction mechanisms for the formation of the oxo-product complex involving 8-oxoguanine and anion of the NO2 group i.e. 8OG + NO2,. The calculated relative stabilities of the PC, barrier energies of the reactions and the corresponding enthalpy changes suggest that formation of the complex 8OG + NO2, would be somewhat preferred over that of the complex 8NO2G, + H2O. The possible biological implications of this result are discussed. © 2007 Wiley Periodicals, Inc. J Comput Chem 2007 [source] Modified Gaussian-2 level investigation of the identity ion-pair SN2 reactions of lithium halide and methyl halide with inversion and retention mechanismsJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 4 2004Yi Ren Abstract Identity ion-pair SN2 reactions LiX + CH3X , XCH3 + LiX (X = F, Cl, Br, and I) have been investigated in the gas phase and in solution at the level of the modified Gaussian-2 theory. Two possible reaction mechanisms, inversion and retention, are discussed. The reaction barriers relative to the complexes for the inversion mechanism [,H(inv)] are found to be much higher than the corresponding values for the gas phase anionic SN2 reactions, decreasing in the following order: F (263.6 kJ mol,1) > Cl (203.3 kJ mol,1) > Br (174.7 kJ mol,1) > I (150.7 kJ mol,1). The barrier gaps between the two mechanisms [,H (ret) , ,H (inv)] increase in the order F (,62.7 kJ mol,1) < Cl (4.4 kJ mol,1) < Br (24.9 kJ mol,1) < I (45.1 kJ mol,1). Thus, the retention mechanism is energetically favorable for fluorine and the inversion mechanism is favored for other halogens, in contrast to the anionic SN2 reactions at carbon where the inversion reaction channel is much more favorable for all of the halogens. The stabilization energies for the dipole,dipole complexes CH3X · · · LiX (,Hcomp) are found to be similar for the entire set of systems with X = F, Cl, Br, and I, ranging from 53.4 kJ mol,1 for I up to 58.9 kJ mol,1 for F. The polarizable continuum model (PCM) has been used to evaluate the direct solvent effects on the energetics of the anionic and ion-pair SN2 reactions. The energetic profiles are found to be still double-well shaped for most of the ion-pair SN2 reactions in the solution, but the potential profile for reaction LiI + CH3I is predicted to be unimodal in the protic solvent. Good correlations between central barriers [,H (inv)] with the geometric looseness of the inversion transition state %C,X,, the dissociation energies of the C,X bond (DC,X) and Li,X bond (DLi,X) are observed, respectively. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 461,467, 2004 [source] Fungal biodegradation of hard coal by a newly reported isolate, Neosartorya fischeriBIOTECHNOLOGY JOURNAL, Issue 11 2008Eric E. Igbinigie Abstract Cynodon dactylon (Bermuda grass) has been observed to grow sporadically on the surface of coal dumps in the Witbank coal mining area of South Africa. Root zone investigation indicated that a number of fungal species may be actively involved in the biodegradation of hard coal, thus enabling the survival of the plant, through mutualistic interaction, in this extreme environment. In an extensive screening program of over two thousand samples, the Deuteromycete, Neosartorya fischeri, was isolated and identified. The biodegradation of coal by N. fischeri was tested in flask studies and in a perfusion fixed-bed bioreactor used to simulate the coal dump environment. The performance of N. fischeri was compared to Phanaerochaete chrysosporium and Trametes (Polyporus) versicolor, previously described in coal biodegradation studies. Fourier transform infrared spectrometry and pyrolysis gas chromatography mass spectrometry of the biodegradation product indicated oxidation of the coal surface and nitration of the condensed aromatic structures of the coal macromolecule as possible reaction mechanisms in N. fischeri coal biodegradation. This is a first report of N. fischeri -mediated coal biodegradation and, in addition to possible applications in coal biotechnology, the findings may enable development of sustainable technologies in coal mine rehabilitation. [source] | ||||||||||