The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4...The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4-morpholino-1H-indazol-3-amine.This intermediate was prepared from 2,6-difluorobenzonitrile by the condensation with morpholine and then cyclisation with hydrazine hydrate.The crystal structure of the title compound was determined to be of monoclinic system,space group P21/c with a=10.4645(13),b=17.368(2),c=13.7220(13)? and β=21.446(7)°.In addition,the compound possesses distinct effective inhibition on the proliferation of HT-29,MKN-45,K562 and A549 cell lines.展开更多
Dye-sensitized solar cells(DSSCs) are one of the most promising photovoltaic technologies, and the development of efficient dye sensitizers, especially inexpensive metal-free organic dyes, is always crucial for fabric...Dye-sensitized solar cells(DSSCs) are one of the most promising photovoltaic technologies, and the development of efficient dye sensitizers, especially inexpensive metal-free organic dyes, is always crucial for fabricating new DSSC devices. In this paper, a series of novel metal-free dyes with the D-A-π-A structure were designed by introducing electron-withdrawing substituents into the C217 molecular skeleton, and then their photovoltaic parameters were predicted by means of density functional theory(DFT) and time-dependent DFT(TD-DFT) calculations in combination with the Marcus charge transfer model. Our results showed that compared with C217, the introduction of trifluoromethyl(-CF3), cyano(-CN), and nitryl(-NO2) can efficiently narrow the HOMO-LUMO gap, and remarkably enhance the dye’s sunlight harvesting. With the(TiO2)38 cluster model, the photoelectric conversion efficiency(PCE) for the C217 dye was predicted to be up to 9.82%, which is in good agreement with the measured value(9.6%~9.8%), suggesting that our scheme used in this paper is reliable. Based on the same method, the PCE of most designed dyes was estimated to exceed over 10%, denoting that the molecular design strategy recommended by us in this work is reasonable. Especially, the PCE values of the dye 1, 4, and 6 were found to be as high as 14.75%, 16.02% and 15.75% respectively, suggesting that these three dyes are potential candidates as efficient sensitizers, and are worth further experimental study.展开更多
A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and charact...A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, IR spectra, thermogravimetric analyses and elemental analyses. The single-crystal X-ray diffraction reveals that metal coordination polymer 1(MCP 1) shows a two-dimensional sheet layer structure, which is further reinforced through strong intermolecular hydrogen bonding to form a 3 D supramolecular framework. Furthermore, the photocatalytic experiment result indicates the degradation ratios of methyl orange(MO) reach 83.4% within 180 minutes when MCP 1 acts as catalyst.展开更多
基金Supported by the Team of Syngas Catalytic Conversion of Shaanxi University of Technologythe Youth National Natural Science Foundation of China(No.21373132,21603133)+2 种基金the key project of education department of Shaanxi province(18JS023)the Project of Shaanxi Provincial Science and Technology Department(2019JQ149,2019JM471)the project of Shaanxi University of technology(SLGQD2017-14)
文摘The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4-morpholino-1H-indazol-3-amine.This intermediate was prepared from 2,6-difluorobenzonitrile by the condensation with morpholine and then cyclisation with hydrazine hydrate.The crystal structure of the title compound was determined to be of monoclinic system,space group P21/c with a=10.4645(13),b=17.368(2),c=13.7220(13)? and β=21.446(7)°.In addition,the compound possesses distinct effective inhibition on the proliferation of HT-29,MKN-45,K562 and A549 cell lines.
基金supported by the National Natural Science Foundation of China(No.21603133)Shaanxi Provincial Science&Technology Department Research Project(No.2018JM2043)the Scientific Research and the team of syngas catalytic conversion of Shaanxi University of Technology
文摘Dye-sensitized solar cells(DSSCs) are one of the most promising photovoltaic technologies, and the development of efficient dye sensitizers, especially inexpensive metal-free organic dyes, is always crucial for fabricating new DSSC devices. In this paper, a series of novel metal-free dyes with the D-A-π-A structure were designed by introducing electron-withdrawing substituents into the C217 molecular skeleton, and then their photovoltaic parameters were predicted by means of density functional theory(DFT) and time-dependent DFT(TD-DFT) calculations in combination with the Marcus charge transfer model. Our results showed that compared with C217, the introduction of trifluoromethyl(-CF3), cyano(-CN), and nitryl(-NO2) can efficiently narrow the HOMO-LUMO gap, and remarkably enhance the dye’s sunlight harvesting. With the(TiO2)38 cluster model, the photoelectric conversion efficiency(PCE) for the C217 dye was predicted to be up to 9.82%, which is in good agreement with the measured value(9.6%~9.8%), suggesting that our scheme used in this paper is reliable. Based on the same method, the PCE of most designed dyes was estimated to exceed over 10%, denoting that the molecular design strategy recommended by us in this work is reasonable. Especially, the PCE values of the dye 1, 4, and 6 were found to be as high as 14.75%, 16.02% and 15.75% respectively, suggesting that these three dyes are potential candidates as efficient sensitizers, and are worth further experimental study.
基金Supported by the team of syngas catalytic conversion of Shaanxi University of Technology,the National Natural Science Foundation of China(No.21373132,21603133)Key scientific research project of education department of Shaanxi province(18JS023)+1 种基金Shaanxi provincial science and technology department project(2018JM2043,2019JQ149,2019JM471)the Science Foundation of Shaanxi University of Technology(No.SLGQD2017-14)。
文摘A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, IR spectra, thermogravimetric analyses and elemental analyses. The single-crystal X-ray diffraction reveals that metal coordination polymer 1(MCP 1) shows a two-dimensional sheet layer structure, which is further reinforced through strong intermolecular hydrogen bonding to form a 3 D supramolecular framework. Furthermore, the photocatalytic experiment result indicates the degradation ratios of methyl orange(MO) reach 83.4% within 180 minutes when MCP 1 acts as catalyst.
