New chiral C_2-symmetrical bis(oxazoline) compounds bearing one isobutyl-, secbutyl-, benzyl- or isopropyl-substituent at the 4-position have been prepared and characterized.
The mass spectrometric fragmentation of 1,8-bis [ 4-substituted （oxazolin-2-yl） ] anthracenes （AnBOXes） was investigated by using mass-analyzed ion kinetic energy spectrometry under electron-impact ionization cond...The mass spectrometric fragmentation of 1,8-bis [ 4-substituted （oxazolin-2-yl） ] anthracenes （AnBOXes） was investigated by using mass-analyzed ion kinetic energy spectrometry under electron-impact ionization conditions. All the compounds could undergo a ring contraction by the loss of an RCH = CH2 molecule to form 1-oxazirinyl-8-（oxazolin- 2-yl） anthracene ions, which could further lose an R radical, followed by the loss of oxazoline. These ions could also eliminate an R radical and subsequently undergo ring-contraction rearrangements to lose a CHCH2O fragraent and an epoxide molecule, respectively. The ions that are formed could further lose CHCH2O and CH2 = CH fragments. Several ring-contraction rearrangements of the oxazoline ring were observed under electron-impact ionization conditions.展开更多
The photocatalytic conversion of CO_(2)into solar‐powered fuels is viewed as a forward‐looking strategy to address energy scarcity and global warming.This work demonstrated the selective photoreduction of CO_(2)to C...The photocatalytic conversion of CO_(2)into solar‐powered fuels is viewed as a forward‐looking strategy to address energy scarcity and global warming.This work demonstrated the selective photoreduction of CO_(2)to CO using ultrathin Bi_(12)O_(17)Cl_(2)nanosheets decorated with hydrothermally synthesized bismuth clusters and oxygen vacancies(OVs).The characterizations revealed that the coexistences of OVs and Bi clusters generated in situ contributed to the high efficiency of CO_(2)–CO conversion(64.3μmol g^(−1)h^(−1))and perfect selectivity.The OVs on the facet(001)of the ultrathin Bi_(12)O_(17)Cl_(2)nanosheets serve as sites for CO_(2)adsorption and activation sites,capturing photoexcited electrons and prolonging light absorption due to defect states.In addition,the Bi‐cluster generated in situ offers the ability to trap holes and the surface plasmonic resonance effect.This study offers great potential for the construction of semiconductor hybrids as multiphotocatalysts,capable of being used for the elimination and conversion of CO_(2)in terms of energy and environment.展开更多
The synthesis of bis(oxazoline) dicarboxylate derivatives was investigated. Diethyl-aminosulfur trifluoride (DAST) was used as a convenient cyclization reagent in the synthesis of bis(oxazoline) dicarboxylate derivati...The synthesis of bis(oxazoline) dicarboxylate derivatives was investigated. Diethyl-aminosulfur trifluoride (DAST) was used as a convenient cyclization reagent in the synthesis of bis(oxazoline) dicarboxylate derivatives, which can not be obtained by the general method using MsCl and Et3N as dehydrating cyclization reagent.展开更多
针对火电机组SO_(2)排放质量浓度的影响因素众多,难以准确预测的问题,提出一种改进向量加权平均(weighted mean of vectors,INFO)算法与双向长短期记忆(bi-directional long short term memory,Bi-LSTM)神经网络相结合的预测模型(改进IN...针对火电机组SO_(2)排放质量浓度的影响因素众多,难以准确预测的问题,提出一种改进向量加权平均(weighted mean of vectors,INFO)算法与双向长短期记忆(bi-directional long short term memory,Bi-LSTM)神经网络相结合的预测模型(改进INFO-Bi-LSTM模型)。采用Circle混沌映射和反向学习产生高质量初始化种群,引入自适应t分布提升INFO算法跳出局部最优解和全局搜索的能力。选取改进INFO-Bi-LSTM模型和多种预测模型对炉内外联合脱硫过程中4种典型工况下的SO_(2)排放质量浓度进行预测,将预测结果进行验证对比。结果表明:改进INFO算法的寻优能力得到提升,并且改进INFO-Bi-LSTM模型精度更高,更加适用于SO_(2)排放质量浓度的预测,可为变工况下的脱硫控制提供控制理论支撑。展开更多
Based on the full optimized molecular geometric structures via B3LYP/6-311＋G（2d,p） method, a new gem-dinitro energetic plasticizer, bis（2,2-dinitropropyl ethylene）formal was investigated in order to search for hi...Based on the full optimized molecular geometric structures via B3LYP/6-311＋G（2d,p） method, a new gem-dinitro energetic plasticizer, bis（2,2-dinitropropyl ethylene）formal was investigated in order to search for high-performance energetic material. IR spectrum, heat of formation, and detonation performances were predicted. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the four N-NO2 BDEs are nearly equal to the values of 164.38 kJ/mol, which shows that the title compound is a stable compound. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The crystal structure obtained by molec-ular mechanics belongs to P21 space group, with lattice parameters Z=2, a=13.8017 A, b=13.4072 A, c=5.5635 A.展开更多
The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its stru...The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)).展开更多
基金the Foundation for Academic Leader by the Education Department of Hunan province.
文摘New chiral C_2-symmetrical bis(oxazoline) compounds bearing one isobutyl-, secbutyl-, benzyl- or isopropyl-substituent at the 4-position have been prepared and characterized.
基金Supported by the National Natural Science Foundation of China(No. 20272002).
文摘The mass spectrometric fragmentation of 1,8-bis [ 4-substituted （oxazolin-2-yl） ] anthracenes （AnBOXes） was investigated by using mass-analyzed ion kinetic energy spectrometry under electron-impact ionization conditions. All the compounds could undergo a ring contraction by the loss of an RCH = CH2 molecule to form 1-oxazirinyl-8-（oxazolin- 2-yl） anthracene ions, which could further lose an R radical, followed by the loss of oxazoline. These ions could also eliminate an R radical and subsequently undergo ring-contraction rearrangements to lose a CHCH2O fragraent and an epoxide molecule, respectively. The ions that are formed could further lose CHCH2O and CH2 = CH fragments. Several ring-contraction rearrangements of the oxazoline ring were observed under electron-impact ionization conditions.
基金Natural Science Foundation of Shandong Province,Grant/Award Number:ZR2022MB106national training program of innovation and entrepreneurship for undergraduates,Grant/Award Number:202210424099National Natural Science Foundation of China,Grant/Award Numbers:21601067,21701057,21905147。
文摘The photocatalytic conversion of CO_(2)into solar‐powered fuels is viewed as a forward‐looking strategy to address energy scarcity and global warming.This work demonstrated the selective photoreduction of CO_(2)to CO using ultrathin Bi_(12)O_(17)Cl_(2)nanosheets decorated with hydrothermally synthesized bismuth clusters and oxygen vacancies(OVs).The characterizations revealed that the coexistences of OVs and Bi clusters generated in situ contributed to the high efficiency of CO_(2)–CO conversion(64.3μmol g^(−1)h^(−1))and perfect selectivity.The OVs on the facet(001)of the ultrathin Bi_(12)O_(17)Cl_(2)nanosheets serve as sites for CO_(2)adsorption and activation sites,capturing photoexcited electrons and prolonging light absorption due to defect states.In addition,the Bi‐cluster generated in situ offers the ability to trap holes and the surface plasmonic resonance effect.This study offers great potential for the construction of semiconductor hybrids as multiphotocatalysts,capable of being used for the elimination and conversion of CO_(2)in terms of energy and environment.
文摘The synthesis of bis(oxazoline) dicarboxylate derivatives was investigated. Diethyl-aminosulfur trifluoride (DAST) was used as a convenient cyclization reagent in the synthesis of bis(oxazoline) dicarboxylate derivatives, which can not be obtained by the general method using MsCl and Et3N as dehydrating cyclization reagent.
文摘针对火电机组SO_(2)排放质量浓度的影响因素众多,难以准确预测的问题,提出一种改进向量加权平均(weighted mean of vectors,INFO)算法与双向长短期记忆(bi-directional long short term memory,Bi-LSTM)神经网络相结合的预测模型(改进INFO-Bi-LSTM模型)。采用Circle混沌映射和反向学习产生高质量初始化种群,引入自适应t分布提升INFO算法跳出局部最优解和全局搜索的能力。选取改进INFO-Bi-LSTM模型和多种预测模型对炉内外联合脱硫过程中4种典型工况下的SO_(2)排放质量浓度进行预测,将预测结果进行验证对比。结果表明:改进INFO算法的寻优能力得到提升,并且改进INFO-Bi-LSTM模型精度更高,更加适用于SO_(2)排放质量浓度的预测,可为变工况下的脱硫控制提供控制理论支撑。
基金ACKNOWLEDGMENTS This work was supported by the Key Project of Henan Educational Committee （No.12A140004）, China Postdoctoral Science Foundation （No.2013M531361）, and Jiangsu Planned Projects for Postdoctoral Research Funds （No.1201015B）.
文摘Based on the full optimized molecular geometric structures via B3LYP/6-311＋G（2d,p） method, a new gem-dinitro energetic plasticizer, bis（2,2-dinitropropyl ethylene）formal was investigated in order to search for high-performance energetic material. IR spectrum, heat of formation, and detonation performances were predicted. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the four N-NO2 BDEs are nearly equal to the values of 164.38 kJ/mol, which shows that the title compound is a stable compound. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The crystal structure obtained by molec-ular mechanics belongs to P21 space group, with lattice parameters Z=2, a=13.8017 A, b=13.4072 A, c=5.5635 A.
文摘The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)).
