For preparing the phenobarbital(PHN) molecularly imprinted polymers(MIPs) with higher adsorption and selectivity properties, we used the M062 X/6-31 g(d,p) method of density functional theory to predict the various pr...For preparing the phenobarbital(PHN) molecularly imprinted polymers(MIPs) with higher adsorption and selectivity properties, we used the M062 X/6-31 g(d,p) method of density functional theory to predict the various properties of PHN-MIPs. Here PHN is as the imprinted molecule and acrylamide(AM) as the functional monomer. The ethylene glycol dimethacrylate,trimethylolpropane trimethacrylate, divinyl benzene, and pentaerythritol trimethacrylate are as the cross-linking agents, respectively. The acetonitrile, chloroform, toluene, and tetrahydrofuran are used as the solvents, respectively. The configurations of the molecular imprinting self-assembly system for PHN and AM have been simulated to study their bonding sites, binding energy, amount of hydrogen bond, and interaction mechanism. The essence of imprinting interaction for PHN and AM has been revealed by the atomic in the molecule theory. Meanwhile, the analogues of PHN were used to discuss the selectivity property of the stable PHN-AM complex. The results show that the PHN interacts with AM through hydrogen bonds. When the imprinting molar ratio of PHN-AM is1:6 and the THF is as the solvent, the amount of their hydrogen bonds is the most, the binding energy is the lowest, and their configuration is the most stable. In comparison with the other cross-linking agents(EGDMA, TRIM, and DVB), the PETA is more suitable for PHN-MIPs. The selective property of PHN-MIP to PHN is excellent when PHN and DMBA exist at the same time.展开更多
Here, a series of starburst triphenylamine(WD8) derivatives for dye-sensitized solar cells(DSSCs) applications have been designed. The frontier molecular orbitals(FMOs) property, absorption spectra, and charge transfe...Here, a series of starburst triphenylamine(WD8) derivatives for dye-sensitized solar cells(DSSCs) applications have been designed. The frontier molecular orbitals(FMOs) property, absorption spectra, and charge transfer rate property of WD8 and its derivatives were simulated. We also evaluated the FMOs energies and absorption spectra of WD8 and its derivatives with the TiO2 cluster. The simulation results show that the phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will increase the HOMO energy, decrease the LUMO energy, and narrow the HOMO-LUMO gap of WD8. The charge injection from WD8 and its derivatives to TiO2 should be more favorable. The phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will decrease the electron and hole injection barriers of WD8. The phenothiazinetriphenylamine and 2-cyanoacetic acid groups in the ortho-position will improve the absorption spectra properties of WD8. The absorption spectra of WD8 and its derivatives with the TiO2 cluster would have a red shift. The phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will increase the charge transfer property of WD8.展开更多
This study aimed to understand the growing development and physiological characteristics of seeds harvested different days after pollination and the seedlings emerged from the seeds of yellow-seeded Brassica napus L.....This study aimed to understand the growing development and physiological characteristics of seeds harvested different days after pollination and the seedlings emerged from the seeds of yellow-seeded Brassica napus L..Two yellow-seeded cultivars‘Hongyuan 558’and‘Qinyou 806’were selected in this study,and 50 seeds were collected 30,35,and 40 d after pollination,respectively.The seeds were weighed and placed on filter paper for hydroponic experiments.The seed germination rate was determined 3-5 d later.The physiological indicators including superoxide dismutase(SOD),peroxidase(POD),and catalase(CAT)activities and malondialdehyde(MDA)content were measured for the seeds harvested different days after pollination and the 7-day-seedlings emerged from the seeds.The results showed that the seed dry weights and germination rates of both‘Qinyou 806’and‘Hongyuan 558’increased as the days after pollination increased,especially 30-35 d after pollination.The germination rate and dry and fresh weights of the seeds showed no significant differences between the two cultivars,and almost all the seeds germinated 40 d after pollination.As the days after pollination increased,the SOD activities in the seeds of both cultivars first increased and then decreased,reaching their peaks 35 d after pollination,which may be related to encountering adverse stress.The POD activity in the seeds of‘Qinyou 806’kept declining,and that of‘Hongyuan 558’first increased and then decreased,which may be related to the antioxidant mechanism and adaptive regulation.The CAT activities in the seeds of both cultivars first decreased and then increased.The MDA content in the seeds of‘Qinyou 806’first decreased and then increased,while that of‘Hongyuan 558’kept reducing and was the highest in the seeds 30 d after pollination,which indicated‘Hongyuan 558’was mildly affected by the environment and had strong resistance.The activities of SOD and POD in the seedlings of two cultivars that were emerged from the seeds 35-40 d after pollination became weakened,which may be related to their exposure to stress.The CAT activity in the seedlings of‘Hongyuan 558’was generally higher than that of‘Qinyou 806’,indicating that‘Hongyuan 558’had stronger stress resistance.The MDA content in the seedlings emerged from the seeds 35-40 d after pollination showed a decreasing trend,indicating that the seedlings emerged from the seeds harvested at this stage had mild cell membrane damage and enhanced stress resistance.In conclusion,‘Hongyuan 558’had strong environmental adaptability and stress resistance.展开更多
基金supported by the Science and Technology Research Project for Education Department of Jilin Province(No.JJKH20170299KJ)the Science and Technology Development Project of Jilin Province(No.20170520145JH)
文摘For preparing the phenobarbital(PHN) molecularly imprinted polymers(MIPs) with higher adsorption and selectivity properties, we used the M062 X/6-31 g(d,p) method of density functional theory to predict the various properties of PHN-MIPs. Here PHN is as the imprinted molecule and acrylamide(AM) as the functional monomer. The ethylene glycol dimethacrylate,trimethylolpropane trimethacrylate, divinyl benzene, and pentaerythritol trimethacrylate are as the cross-linking agents, respectively. The acetonitrile, chloroform, toluene, and tetrahydrofuran are used as the solvents, respectively. The configurations of the molecular imprinting self-assembly system for PHN and AM have been simulated to study their bonding sites, binding energy, amount of hydrogen bond, and interaction mechanism. The essence of imprinting interaction for PHN and AM has been revealed by the atomic in the molecule theory. Meanwhile, the analogues of PHN were used to discuss the selectivity property of the stable PHN-AM complex. The results show that the PHN interacts with AM through hydrogen bonds. When the imprinting molar ratio of PHN-AM is1:6 and the THF is as the solvent, the amount of their hydrogen bonds is the most, the binding energy is the lowest, and their configuration is the most stable. In comparison with the other cross-linking agents(EGDMA, TRIM, and DVB), the PETA is more suitable for PHN-MIPs. The selective property of PHN-MIP to PHN is excellent when PHN and DMBA exist at the same time.
基金supported by the Science and Technology Developmental Plan of Jilin Province(No.20170520145JH)
文摘Here, a series of starburst triphenylamine(WD8) derivatives for dye-sensitized solar cells(DSSCs) applications have been designed. The frontier molecular orbitals(FMOs) property, absorption spectra, and charge transfer rate property of WD8 and its derivatives were simulated. We also evaluated the FMOs energies and absorption spectra of WD8 and its derivatives with the TiO2 cluster. The simulation results show that the phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will increase the HOMO energy, decrease the LUMO energy, and narrow the HOMO-LUMO gap of WD8. The charge injection from WD8 and its derivatives to TiO2 should be more favorable. The phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will decrease the electron and hole injection barriers of WD8. The phenothiazinetriphenylamine and 2-cyanoacetic acid groups in the ortho-position will improve the absorption spectra properties of WD8. The absorption spectra of WD8 and its derivatives with the TiO2 cluster would have a red shift. The phenothiazine-triphenylamine and 2-cyanoacetic acid groups in the ortho-position will increase the charge transfer property of WD8.
基金Supported by Major Project of Agricultural Biological Breeding(2023ZD0404205)Science and Technology Plan Project of Changsha City(kq2107016)。
文摘This study aimed to understand the growing development and physiological characteristics of seeds harvested different days after pollination and the seedlings emerged from the seeds of yellow-seeded Brassica napus L..Two yellow-seeded cultivars‘Hongyuan 558’and‘Qinyou 806’were selected in this study,and 50 seeds were collected 30,35,and 40 d after pollination,respectively.The seeds were weighed and placed on filter paper for hydroponic experiments.The seed germination rate was determined 3-5 d later.The physiological indicators including superoxide dismutase(SOD),peroxidase(POD),and catalase(CAT)activities and malondialdehyde(MDA)content were measured for the seeds harvested different days after pollination and the 7-day-seedlings emerged from the seeds.The results showed that the seed dry weights and germination rates of both‘Qinyou 806’and‘Hongyuan 558’increased as the days after pollination increased,especially 30-35 d after pollination.The germination rate and dry and fresh weights of the seeds showed no significant differences between the two cultivars,and almost all the seeds germinated 40 d after pollination.As the days after pollination increased,the SOD activities in the seeds of both cultivars first increased and then decreased,reaching their peaks 35 d after pollination,which may be related to encountering adverse stress.The POD activity in the seeds of‘Qinyou 806’kept declining,and that of‘Hongyuan 558’first increased and then decreased,which may be related to the antioxidant mechanism and adaptive regulation.The CAT activities in the seeds of both cultivars first decreased and then increased.The MDA content in the seeds of‘Qinyou 806’first decreased and then increased,while that of‘Hongyuan 558’kept reducing and was the highest in the seeds 30 d after pollination,which indicated‘Hongyuan 558’was mildly affected by the environment and had strong resistance.The activities of SOD and POD in the seedlings of two cultivars that were emerged from the seeds 35-40 d after pollination became weakened,which may be related to their exposure to stress.The CAT activity in the seedlings of‘Hongyuan 558’was generally higher than that of‘Qinyou 806’,indicating that‘Hongyuan 558’had stronger stress resistance.The MDA content in the seedlings emerged from the seeds 35-40 d after pollination showed a decreasing trend,indicating that the seedlings emerged from the seeds harvested at this stage had mild cell membrane damage and enhanced stress resistance.In conclusion,‘Hongyuan 558’had strong environmental adaptability and stress resistance.
