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金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式
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作者 邬佳汛 李明德 党丽 《大学化学》 2025年第3期108-115,共8页
结合本科计算化学课程的重要教学内容,本文设计了一个量子化学计算的教学案例,通过使用密度泛函理论计算方法,对含金属硒键的金属配合物分子的电子结构和前线轨道分析,提出这类配合物与烯烃反应的可能活性位点,设计反应路径,计算反应能... 结合本科计算化学课程的重要教学内容,本文设计了一个量子化学计算的教学案例,通过使用密度泛函理论计算方法,对含金属硒键的金属配合物分子的电子结构和前线轨道分析,提出这类配合物与烯烃反应的可能活性位点,设计反应路径,计算反应能垒,预测能高效分离提纯乙烯的金属硒配合物。定量、直观地描述反应的立体选择性,旨在使学生理解化学反应与前线轨道对称性之间的关系,了解影响反应规律的因素,强化对电子效应、前线轨道对称性、物质分子轨道相互作用原理等基本理论知识的理解和应用。 展开更多
关键词 金属硒配合物 反应位点选择性 轨道相互作用 密度泛函理论计算
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中文一流本科人才“三维联动”培养模式的探索与实践——以西北师范大学中文专业为例 被引量:2
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作者 李明德 《西北成人教育学院学报》 2024年第5期70-76,共7页
西北师范大学中文专业构建了在目标引领下,能力与价值共同发展的“三维联动”培养模式。专业以立德树人为根本目标,着力培养“五个一”能力为导向的学生专业素养,培育学生扎根基层、教育报国和服务边疆、铸牢中华民族共同体意识的家国情... 西北师范大学中文专业构建了在目标引领下,能力与价值共同发展的“三维联动”培养模式。专业以立德树人为根本目标,着力培养“五个一”能力为导向的学生专业素养,培育学生扎根基层、教育报国和服务边疆、铸牢中华民族共同体意识的家国情怀,自觉肩负起地方高校服务国家向西战略的历史使命和时代重任,为新时代高质量发展的中文教育贡献了西部经验与“西师”智慧。 展开更多
关键词 中文专业 一流本科建设 人才培养模式 三维联动
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Organic stoichiometric cocrystals with a subtle balance of charge-transfer degree and molecular stacking towards high-efficiency NIR photothermal conversion 被引量:1
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作者 Jieqiong Xu Wenbin Chen +7 位作者 Shengkai li Qian Chen Tao Wang Yadong Shi Shengyong Deng mingde li Peifa Wei Zhuo Chen 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第10期180-186,共7页
Charge-transfer(CT)stoichiometric cocrystals are promising choice of organic materials for unveiling the structure-property relationship.However,due to the contradiction between large CT degree required for strong NIR... Charge-transfer(CT)stoichiometric cocrystals are promising choice of organic materials for unveiling the structure-property relationship.However,due to the contradiction between large CT degree required for strong NIR absorption and flexible molecular stacking,construction of stoichiomorphism-based cocystals with near-infrared(NIR)photothermal property remains challenging.Herein,the first example of stoichiomorphism-based photothermal cocrystals were accomplished through the adaptive assembly of 3,3,5,5-tetramethylbenzidine(TMB)donor and 1,2,4,5-tetracyanobenzene(TCNB)acceptor.The selective cocrystallization could be controlled by varying the donor-acceptor stoichiometries via a surfactantassisted method,resulting in two cocrystals with 1:1(T1C1)and 1:2(T2C1)stoichiometries.The absorbance intensity of T1C1 at 808 nm was nearly twice that of T2C1,while the photothermal conversion efficiency(PCE)of the former was 60.3%±0.6%,approximately 80%of that for the latter(75.5%±2.6%),which might be caused by the different intermolecular interactions in distinct molecular stacking patterns.Notably,both excellent PCEs of stoichiometric cocrystals were attributed to the nonradiative transition process,including internal conversion and charge dissociation processes,as elucidated by femtosecond transient absorption spectroscopy measurements.Furthermore,T1C1 was used as an NIR heater for preparing agarose-based photothermal hydrogel,showing great potential for light-controlled in-situ gelation.This strategy of balancing the CT degree and molecular packing orientation not only uncovered the relationship between stoichiometric stacking and photothermal property,but also provided an opportunity to develop advanced organic optoelectronic materials. 展开更多
关键词 Charge-transfer cocrystal Stoichiometric stacking Crystal growth Photothermal conversion In-situ gelation
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Egg shell waste as an activation agent for the manufacture of porous carbon
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作者 Yawei Shi Guozhu liu +1 位作者 mingde li liang Wang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2020年第3期896-900,共5页
Egg shell waste was used as an activation agent directly for the manufacture of a biomass-derived porous carbon,which possessed a surface area of 626 m2·g-1 and was rich in nitrogen,sulfur and oxygen functionalit... Egg shell waste was used as an activation agent directly for the manufacture of a biomass-derived porous carbon,which possessed a surface area of 626 m2·g-1 and was rich in nitrogen,sulfur and oxygen functionalities.The activation mechanism was proposed,and the carbon showed its potential to act as an adsorbent for the adsorptive removal of various contaminants from both aqueous and non-aqueous solutions,possessing maximum adsorption capacities of 195.9,185.1,125.5 and 44.6 mg·g-1 for sulfamethoxazole,methyl orange,diclofenac sodium and dibenzothiophene,respectively.Through the utilization of egg shell waste as a sustainable activation agent,this work may help to make the widely applied biomass-derived porous carbons more economical and ecological. 展开更多
关键词 Carbon materials Porous materials Egg shell Activation agent BIOMASS
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Intense Intramolecular Charge Transfer Endows Cyanated Polymer with Broad Absorption,Intensified Light-Harvesting,Long-Lived Exciton,and Superior Photovoltaic Property 被引量:2
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作者 Jinming Chen Huijuan Wang +13 位作者 Songmin Mo Hui Chen Xinyu He Mingbin Su Dongyan li Yonghong Xiao Zhiqi Wang Fanwei Ye mingde li li Dang Xiao-Chun Huang Chang-Zhi li Feng He Qinghe Wu 《CCS Chemistry》 CSCD 2024年第9期2318-2332,共15页
The donor–acceptor(D–A)copolymers,which exhibit wide broad absorption and intensified light-harvesting,are highly captivating for applications in solar conversion and optoelectronics.However,designing a polymer stru... The donor–acceptor(D–A)copolymers,which exhibit wide broad absorption and intensified light-harvesting,are highly captivating for applications in solar conversion and optoelectronics.However,designing a polymer structure that can achieve these photophysical properties simultaneously remains a challenge.Herein,we report two novel cyanated units 4-cyanobenzo[1,2-b:6,5-b′:3,4-c″]trithiophene(CBT)and 4,6-dicyanobenzo[1,2-b:6,5-b′:3,4-c″]trithiophene(C2BT)and their corresponding polymers,PCBT and PC2BT.Very interestingly,the PC2BT exhibited a broad absorption band with full width at half maxima(FWHM)of its absorption spectra,almost twice wider than PCBT and benchmark polymers PM6 and D18.Moreover,the PC2BT demonstrated intensified light-harvesting and long-lived exciton.Our in-depth investigation unveiled that the presence of dicyano substitutions induced a strong intramolecular charge transfer(ICT),which,in turn,resulted in the formation of favorable photophysical properties.Therefore,PC2BT-based polymer solar cells(PSCs)exhibited an efficiency of 18.06%,which was a record-setting efficiency for cyanated polymers.This study suggests an efficient strategy for enhancing ICT to design polymers toward favorable photophysical properties and excellent photovoltaic performance. 展开更多
关键词 intramolecular charge transfer broad absorption band dicyanobenzotrithiophene cyanated polymer polymer solar cell
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Online Monitoring Method Based on Locus-analysis for High-voltage Cable Faults 被引量:1
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作者 Wei Zhao Xiangyang Xia +4 位作者 mingde li Hai Huang Shanqiu Chen Ruiqi Wang Yan liu 《Chinese Journal of Electrical Engineering》 CSCD 2019年第3期42-48,共7页
Online diagnosis methods for high-voltage(HV)cable faults have been extensively studied.Power cable fault monitoring is not accurate,and the degree of data fusion analysis of current methods is insufficient.To address... Online diagnosis methods for high-voltage(HV)cable faults have been extensively studied.Power cable fault monitoring is not accurate,and the degree of data fusion analysis of current methods is insufficient.To address these problems,an online monitoring method based on the locus-analysis for HV cable faults is developed.By simultaneously measuring two circulating currents in a coaxial cable,a two-dimensional locus diagram is drawn.The fault criteria and database are established to detect the fault by analyzing the changes of the locus characteristic parameters.A cross-connected grounding simulation model of a high-voltage cable is developed,and several faults at different locations are simulated.Fault identification is established based on the changes in the long axis,short axis,eccentricity,and tilt angle of the track.The simulation and field experiments show that this method can provide an increased amount of fault-monitoring reference information,which can improve the monitoring accuracy and provide a new approach to cable fault monitoring. 展开更多
关键词 Locus-analysis high-voltage cable online monitoring characteristic parameters
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