A comprehensive theoretical study on the bimolecular reaction of C2H502 with OH radicals was performed at the CCSD（T）/6-311＋＋G（2df2p）//B3LYP/6-311＋G（d,p） level of theory. The calculation results show that C2H...A comprehensive theoretical study on the bimolecular reaction of C2H502 with OH radicals was performed at the CCSD（T）/6-311＋＋G（2df2p）//B3LYP/6-311＋G（d,p） level of theory. The calculation results show that C2H5O2 ＋ OH reaction proceeds on both the singlet and the triplet potential energy surfaces（PESs）. On the singlet PES, the favorable pathway is the addition of OH radical to the terminal oxygen atom of C2H5O2 radical, leading to the formation of trioxide C2H5O3H with a barrierless process. Then, the trioxide directly decomposes to the products C2H50 and HO2 radicals. On the triplet PES, the predominant pathways are a and β hydrogen atom abstractions of C2H5O2 radical by OH radical-forming products 3CH3CHO2＋H2O and 3CH2CH2O2＋H2O, and the corresponding bar- tiers are 12.02（3TS8） and 19.19 kJ/mol（3TS9）, respectively. In addition, the comprehensive properties of trioxide C2H503H were investigated for the ftrst time. The results indicate that the trioxide complex RC1 can exist stably in the atmosphere owing to a significantly large and negative enthalpy of formation（-118.44 kJ/mol） as well as a high first excitation energy（5.94 eV）.展开更多
The novel copper?complex with salicylaldehyde benzoylhydrazone and pyridine ligands, Cu(C14H10N2O2)(C5H5N), has been synthesized and characterized by elemental analysis, IR and thermal analysis. The crystal structure ...The novel copper?complex with salicylaldehyde benzoylhydrazone and pyridine ligands, Cu(C14H10N2O2)(C5H5N), has been synthesized and characterized by elemental analysis, IR and thermal analysis. The crystal structure of the title complex has been determined by single crystal X ray diffraction techniques. The crystal belongs to monoclinic with space group P21/c. The cell parameters are: a=1.6362(9)nm, b=1.7140(9)nm, c=1.2255(7)nm, β=105.168(9)°, V=3.317(3)nm3, Z=8, Dc=1.525g·cm-3, μ(MoKα)=1.334mm-1, F(000)=1560. The structure wasrefined to final R1=0.0376, wR2=0.0909. The copper?ion lies in a distorted square planar environment composed of two oxygen atoms, one nitrogen atom of tridentate acyhydrazone Schiff base ligand and one nitrogen atom of the pyridine ligand. CCDC: 193111.展开更多
Bleached softwood kraft pulp (BSKP) fibers were pretreated in a 5 mol/L NaOH aqueous solution at 35℃ for 90 min. The ZnCl2/H2O/ C2H5OH was used to treat the pretreated BSKP fibers, filter papers were then prepared. I...Bleached softwood kraft pulp (BSKP) fibers were pretreated in a 5 mol/L NaOH aqueous solution at 35℃ for 90 min. The ZnCl2/H2O/ C2H5OH was used to treat the pretreated BSKP fibers, filter papers were then prepared. In the course of processing, the effects of various molar ratios of ZnCl2/H2O/C2H5OH on the filter paper performance were evaluated. SEMEDX was conducted to analyze the physical configuration of the filter papers. Moreover, FT-IR and XPS were performed to further characterize the BSKP, the pretreated BSKP and the filter paper fibers. The results indicated that the fibers treated by ZnCl2/H2O/C2H5OH were swollen and exhibited slight fibrillation, leading to a looser fiber structure and therefore, enhanced filter paper performance. Air permeability increased from 161.7 L/(m2·s) to 1450.4 L/(m2·s) for the filter papers when the molar ratio of ZnCl2/H2O/C2H5OH was 1:14:1. The optimum molar ratio of ZnCl2/H2O/C2H5OH was found to be 1:14:1, and no significant effect of ZnCl2/H2O/C2H5OH on fibers’ functional groups was detected. These results showed that filtration performance of filter papers was improved when treated with the ZnCl2/H2O/C2H5OH solution.展开更多
Low-temperature heat capacities of the compound Ni（C4H7O5）2·2H2O（S） have been measured with an auto- mated adiabatic calorimeter. A thermal decomposition or dehydration occurred in 350--369 K. The temperature...Low-temperature heat capacities of the compound Ni（C4H7O5）2·2H2O（S） have been measured with an auto- mated adiabatic calorimeter. A thermal decomposition or dehydration occurred in 350--369 K. The temperature, the enthalpy and entropy of the dehydration were determined to be （368.141 ±0.095） K, （18.809±0.088） kJ·mol ^-1 and （51.093±0.239） J·K^-1·mol^-1 respertively. The experimental values of the molar heat capacities in the temperature regions of 78-350 and 368-390 K were fitted to two polynomial equations of heat capacities （Cp,m） with the reduced temperatures （X）, [X=f（T）], by a least squares method, respectively. The smoothed molar heat capacities and thermodynamic functions of the compound were calculated on the basis of the fitted polynomials. The smoothed values of the molar heat capacities and fundamental thermodynamic functions of the sample relative to the standard reference temperature 298.15 K were tabulated with an interval of 5 K.展开更多
基金Supported by the National Natural Science Foundation of China（Nos.21473108, 21473107） and the Fundamental Research Funds for the Central Universities of China（No.GK201603035）.
文摘A comprehensive theoretical study on the bimolecular reaction of C2H502 with OH radicals was performed at the CCSD（T）/6-311＋＋G（2df2p）//B3LYP/6-311＋G（d,p） level of theory. The calculation results show that C2H5O2 ＋ OH reaction proceeds on both the singlet and the triplet potential energy surfaces（PESs）. On the singlet PES, the favorable pathway is the addition of OH radical to the terminal oxygen atom of C2H5O2 radical, leading to the formation of trioxide C2H5O3H with a barrierless process. Then, the trioxide directly decomposes to the products C2H50 and HO2 radicals. On the triplet PES, the predominant pathways are a and β hydrogen atom abstractions of C2H5O2 radical by OH radical-forming products 3CH3CHO2＋H2O and 3CH2CH2O2＋H2O, and the corresponding bar- tiers are 12.02（3TS8） and 19.19 kJ/mol（3TS9）, respectively. In addition, the comprehensive properties of trioxide C2H503H were investigated for the ftrst time. The results indicate that the trioxide complex RC1 can exist stably in the atmosphere owing to a significantly large and negative enthalpy of formation（-118.44 kJ/mol） as well as a high first excitation energy（5.94 eV）.
文摘The novel copper?complex with salicylaldehyde benzoylhydrazone and pyridine ligands, Cu(C14H10N2O2)(C5H5N), has been synthesized and characterized by elemental analysis, IR and thermal analysis. The crystal structure of the title complex has been determined by single crystal X ray diffraction techniques. The crystal belongs to monoclinic with space group P21/c. The cell parameters are: a=1.6362(9)nm, b=1.7140(9)nm, c=1.2255(7)nm, β=105.168(9)°, V=3.317(3)nm3, Z=8, Dc=1.525g·cm-3, μ(MoKα)=1.334mm-1, F(000)=1560. The structure wasrefined to final R1=0.0376, wR2=0.0909. The copper?ion lies in a distorted square planar environment composed of two oxygen atoms, one nitrogen atom of tridentate acyhydrazone Schiff base ligand and one nitrogen atom of the pyridine ligand. CCDC: 193111.
基金the support of the Natural Science Foundation of Heilongjiang Province (Grant No. C2018007)
文摘Bleached softwood kraft pulp (BSKP) fibers were pretreated in a 5 mol/L NaOH aqueous solution at 35℃ for 90 min. The ZnCl2/H2O/ C2H5OH was used to treat the pretreated BSKP fibers, filter papers were then prepared. In the course of processing, the effects of various molar ratios of ZnCl2/H2O/C2H5OH on the filter paper performance were evaluated. SEMEDX was conducted to analyze the physical configuration of the filter papers. Moreover, FT-IR and XPS were performed to further characterize the BSKP, the pretreated BSKP and the filter paper fibers. The results indicated that the fibers treated by ZnCl2/H2O/C2H5OH were swollen and exhibited slight fibrillation, leading to a looser fiber structure and therefore, enhanced filter paper performance. Air permeability increased from 161.7 L/(m2·s) to 1450.4 L/(m2·s) for the filter papers when the molar ratio of ZnCl2/H2O/C2H5OH was 1:14:1. The optimum molar ratio of ZnCl2/H2O/C2H5OH was found to be 1:14:1, and no significant effect of ZnCl2/H2O/C2H5OH on fibers’ functional groups was detected. These results showed that filtration performance of filter papers was improved when treated with the ZnCl2/H2O/C2H5OH solution.
基金Project supported by the National Natural Science Foundation of China （No. 20673050）, the Poat-doctor Start-up Foundation of Liaocheng Univer sity （No. 31805）.
文摘Low-temperature heat capacities of the compound Ni（C4H7O5）2·2H2O（S） have been measured with an auto- mated adiabatic calorimeter. A thermal decomposition or dehydration occurred in 350--369 K. The temperature, the enthalpy and entropy of the dehydration were determined to be （368.141 ±0.095） K, （18.809±0.088） kJ·mol ^-1 and （51.093±0.239） J·K^-1·mol^-1 respertively. The experimental values of the molar heat capacities in the temperature regions of 78-350 and 368-390 K were fitted to two polynomial equations of heat capacities （Cp,m） with the reduced temperatures （X）, [X=f（T）], by a least squares method, respectively. The smoothed molar heat capacities and thermodynamic functions of the compound were calculated on the basis of the fitted polynomials. The smoothed values of the molar heat capacities and fundamental thermodynamic functions of the sample relative to the standard reference temperature 298.15 K were tabulated with an interval of 5 K.
