The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS ...The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.展开更多
In this paper, a numerical method for solving the optimal control （OC） problems is presented. The method is enlightened by the Chebyshev-Legendre （CL） method for solving the partial differential equations （PDEs）...In this paper, a numerical method for solving the optimal control （OC） problems is presented. The method is enlightened by the Chebyshev-Legendre （CL） method for solving the partial differential equations （PDEs）. The Legendre expansions are used to approximate both the control and the state functions. The constraints are discretized over the Chebyshev-Gauss-Lobatto （CGL） collocation points. A Legendre technique is used to approximate the integral involved in the performance index. The OC problem is changed into an equivalent nonlinear programming problem which is directly solved. The fast Legendre transform is employed to reduce the computation time. Several further illustrative examples demonstrate the efficiency of the proposed method.展开更多
A reliable and sensitive method is developed for the detection of common diuretics in human urine. diuretics along with probenecid are methylated and subjected to GC-MS analysis.Both chromatographic and mass spectrom...A reliable and sensitive method is developed for the detection of common diuretics in human urine. diuretics along with probenecid are methylated and subjected to GC-MS analysis.Both chromatographic and mass spectrometric data are obtained in selected ion monitoring and full scanning modes.The average detection limit is 0.1-1.0 ag/mi urine.This method is suitable to large-scale and routine screening or confirmation of diuretics in doping control.展开更多
A reliable method is described for the detection of amitoride,triamterene. canrenone and spironolactone in human urine using GC-MS analysis after trimethytsitytation.The mass spectrometric and metabotic features of th...A reliable method is described for the detection of amitoride,triamterene. canrenone and spironolactone in human urine using GC-MS analysis after trimethytsitytation.The mass spectrometric and metabotic features of the compounds are discussed展开更多
4,4'-Oxybis(benzoic acid)(Ⅰ)is an important monomer for making synthetic resin,heat resistant film and liquid crystal fiber,etc.It has been synthesized either by the oxidation of 4,4'-dimethyl diphenyl ether,...4,4'-Oxybis(benzoic acid)(Ⅰ)is an important monomer for making synthetic resin,heat resistant film and liquid crystal fiber,etc.It has been synthesized either by the oxidation of 4,4'-dimethyl diphenyl ether,or by the electrophilic substitution of diphenyl ether,these substituents introduced into the benzene ring can be further transformed into carboxylic groups.Diphenyl ethers are usually prepared from phenols and halobenzenes through Ullmann resction.Due to the high reaction temerature(usually above 200℃),long time heating and the formation of isomers,it is difficult to obtain pure products in high yields.展开更多
The optical reflectance and transmittance spectra in the wavelength range of 300-2500 nm are used to compute the absorption coefficient of zinc oxide films annealed at different post-annealing temperatures 400, 500 an...The optical reflectance and transmittance spectra in the wavelength range of 300-2500 nm are used to compute the absorption coefficient of zinc oxide films annealed at different post-annealing temperatures 400, 500 and 600°C.The values of the cross point between the curves of the real and imaginary parts of the optical conductivity ɑ_1 and ɑ_1 with energy axis of films exhibit values that correspond to optical gaps and are about 3.25-3.3 eV. The maxima of peaks in plots dR/dλ and dT/dλ versus wavelength of films exhibit optical gaps at about 3.12-3.25 eV.The values of the fundamental indirect band gap obtained from the Tauc model are at about 3.14-3.2 eV. It can be seen that films annealed at 600°C have the minimum indirect optical band gap at about 3.15 eV. The films annealed at 600°C have Urbach＇s energy minimum of 1.38 eV and hence have minimum disorder. The dispersion energy d of films annealed at 500°C has the minimum value of 43 eV.展开更多
A simple and general method for the synthesis of bi(acyl)disulfides is reported.Sulfur is allowed to react with sodium hydroxide to give sodium disulfide at 65℃ under PTC,which can react with acyl halides to afford b...A simple and general method for the synthesis of bi(acyl)disulfides is reported.Sulfur is allowed to react with sodium hydroxide to give sodium disulfide at 65℃ under PTC,which can react with acyl halides to afford bi(acyl)disulfides in good to excellent isolated yields.The effects of solvents and phase transfer catalysts are discussed.展开更多
基金supported by the National Namral Science Foundation of China(Nos.20301006,20271019)the Doctoral Foundation of Heilongjiang University(2002).
文摘The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.
基金supported by the National Natural Science Foundation of China (Grant Nos.10471089,60874039)the Shanghai Leading Academic Discipline Project (Grant No.J50101)
文摘In this paper, a numerical method for solving the optimal control （OC） problems is presented. The method is enlightened by the Chebyshev-Legendre （CL） method for solving the partial differential equations （PDEs）. The Legendre expansions are used to approximate both the control and the state functions. The constraints are discretized over the Chebyshev-Gauss-Lobatto （CGL） collocation points. A Legendre technique is used to approximate the integral involved in the performance index. The OC problem is changed into an equivalent nonlinear programming problem which is directly solved. The fast Legendre transform is employed to reduce the computation time. Several further illustrative examples demonstrate the efficiency of the proposed method.
文摘A reliable and sensitive method is developed for the detection of common diuretics in human urine. diuretics along with probenecid are methylated and subjected to GC-MS analysis.Both chromatographic and mass spectrometric data are obtained in selected ion monitoring and full scanning modes.The average detection limit is 0.1-1.0 ag/mi urine.This method is suitable to large-scale and routine screening or confirmation of diuretics in doping control.
文摘A reliable method is described for the detection of amitoride,triamterene. canrenone and spironolactone in human urine using GC-MS analysis after trimethytsitytation.The mass spectrometric and metabotic features of the compounds are discussed
文摘4,4'-Oxybis(benzoic acid)(Ⅰ)is an important monomer for making synthetic resin,heat resistant film and liquid crystal fiber,etc.It has been synthesized either by the oxidation of 4,4'-dimethyl diphenyl ether,or by the electrophilic substitution of diphenyl ether,these substituents introduced into the benzene ring can be further transformed into carboxylic groups.Diphenyl ethers are usually prepared from phenols and halobenzenes through Ullmann resction.Due to the high reaction temerature(usually above 200℃),long time heating and the formation of isomers,it is difficult to obtain pure products in high yields.
文摘The optical reflectance and transmittance spectra in the wavelength range of 300-2500 nm are used to compute the absorption coefficient of zinc oxide films annealed at different post-annealing temperatures 400, 500 and 600°C.The values of the cross point between the curves of the real and imaginary parts of the optical conductivity ɑ_1 and ɑ_1 with energy axis of films exhibit values that correspond to optical gaps and are about 3.25-3.3 eV. The maxima of peaks in plots dR/dλ and dT/dλ versus wavelength of films exhibit optical gaps at about 3.12-3.25 eV.The values of the fundamental indirect band gap obtained from the Tauc model are at about 3.14-3.2 eV. It can be seen that films annealed at 600°C have the minimum indirect optical band gap at about 3.15 eV. The films annealed at 600°C have Urbach＇s energy minimum of 1.38 eV and hence have minimum disorder. The dispersion energy d of films annealed at 500°C has the minimum value of 43 eV.
文摘A simple and general method for the synthesis of bi(acyl)disulfides is reported.Sulfur is allowed to react with sodium hydroxide to give sodium disulfide at 65℃ under PTC,which can react with acyl halides to afford bi(acyl)disulfides in good to excellent isolated yields.The effects of solvents and phase transfer catalysts are discussed.
