LUMO

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煤分子结构中不同气体的吸附—扩散微观机理研究
《能源与环保》2024年第11期42-48,共7页上官科峰 万成 完颜晓亮 刘宗林 
中国华能科技研发项目(HNKJ21-H56-11)。
为探究CO_(2)/CH_(4)/N_(2)气体在煤大分子结构中吸附—扩散效应的差异性和微观机理,基于鄂尔多斯上湾煤矿褐煤大分子结构模型,采用密度泛函理论方法(DFT)、蒙特卡洛方法(GCMC)和分子动力学方法(MD)对煤分子模型的静电势分布特征、最高...
关键词：静电势分布 HOMO/LUMO轨道能级 煤大分子模型 孔隙结构 吸附—扩散 
Beyond 1,4-addition of in-situ generated(aza-)quinone methides and indole imine methides
《Chinese Chemical Letters》2024年第7期35-53,共19页Yan-Li Li Zhi-Ming Li Kai-Kai Wang Xiao-Long He 
the financial support from the National Natural Science Foundation of China(No.22001216);the Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province(No.CSPC202315);the Science and Technology Department of Sichuan Province,China(No.2022NSFSC1203);the Higher Education Institution Key Research Project Plan of Henan Province(No.24B150031);the Program for Youth Backbone Teacher Training in University of Henan Province(No.2021GGJS163)。
The conjugate addition of in-situ generated(aza-)quinone methides(QMs)and indole imine methides(IIMs)emerged as a powerful protocol to access densely functionalized benzenes and indoles.Hydroxybenzyl alcohols,aminoben...
关键词：Conjugate addition QMS IIMS LUMO Remote activation Dearomative addition 
A new nonfullerene acceptor with an extended π conjugation core enables ternary organic solar cells approaching 19%efficiency
《Nano Research》2024年第5期4062-4068,共7页Chunyan Liu Nailiang Qiu Zhengjin Li Yan Lu 
supported by the National Natural Science Foundation of China(No.52173010);Jining University(Nos.2022HHKJ11,2019BSZX01).
In organic solar cells(OSCs),it is an effective way to improve the power conversion efficiency(PCE)by adding a guest component with appropriate absorption and energy levels in the host system.Herein,a new nonfullerene...
关键词：medium optical bandgap high lowest unoccupied molecular orbital(LUMO)level the third component ternary organic solar cell high open-circuit voltage 
硫酸乙烯酯及其改性分子氧化还原稳定性的密度泛函理论研究
《河南化工》2024年第2期18-21,共4页朱永霞 段宾 李亚楠 
基于密度泛函,分别从HOMO/LUMO和氧化/还原电位两个角度研究硫酸乙烯酯分子(DTD)及其改性分子的氧化/还原稳定性。通过垂直电离势的方法对化合物电位进行计算,模拟数值与实验数值有较好的吻合,电位展现出的氧化/还原稳定性趋势与分子的H...
关键词：硫酸乙烯酯 密度泛函理论 HOMO/LUMO 氧化/还原电位 
Viologens-based redox mediators with tunable HOMO–LUMO energy gap for highly effective hydrogen peroxide electrosynthesis被引量：1
《Nano Research》2023年第12期12936-12941,共6页Yang Gao Xiaohui Xu Yue Niu Xinran Hu Zeyu Li Longkun Yang Linjie Zhi Bin Wang 
financial support from the National Key R&D Program of China(Nos.2021YFA1202802,2022YFF0712200,and 2022YFE0127400);the National Natural Science Foundation of China(Nos.U20A20131 and 51425302);the China Postdoctoral Science Foundation Funded Project(No.2021M690801);the CAS Pioneer Hundred Talents Program.
In comparison with the developing nano-carbon catalysts,some small organic molecules are also emerging as catalysts with typical features,however,their working mechanism is still unclear.Here,we synthesized a series o...
关键词：VIOLOGENS electrocatalysis hydrogen peroxide redox mediator oxygen reduction 
具有超低LUMO/HOMO能级的稠环芳烃分子
《化学学报》2023年第10期1295-1300,共6页刘蕊 孟彬 胡俊丽 刘俊 
国家自然科学基金(Nos.22075273,22275029);吉林省科技发展计划项目(No.20220204097YY)资助.
低LUMO/HOMO(最低未占分子轨道/最高占据分子轨道)能级的有机小分子的种类和数量都很少,其设计与合成具有重要的科学价值和应用价值.传统的设计超低LUMO/HOMO能级有机小分子的策略是在分子中引入多个氰基.本工作设计并合成了含有四个硼...
关键词：能级 硼氮配位键 酰亚胺 p-掺杂 稠环分子 
Benzothiophene and benzosulfone fused pyrazino[2,3-g]quinoxaline:Synthesis and semiconducting properties
《Chinese Chemical Letters》2023年第2期563-566,共4页Fangwei Ding Debin Xia Xiping Ding Ruibin Deng Congwu Ge Yulin Yang Ruiqing Fan Kaifeng Lin Xike Gao 
supported by Natural Science Foundation of Heilongjiang Youth Fund (No. YQ2021B002);Heilongjiang Postdoctoral Scientific Research Developmental Fund (No. LBH-Q20018);State Key Laboratory of Urban Water Resource and Environment (Harbin Institute of Technology)。
A novel air-stable n-type benzothiaphene endcapped azaarene(BTPQ) and its sulfonated derivative(BSPQ) were prepared via two pathways and characterized by NMR, UV–vis, fluorescence and cyclic voltammetry spectroscopy....
关键词：AZAARENES Deep LUMO levels n-type Organic semiconductor Polycyclic aromatic hydrocarbons 
Metal organophosphates:electronic structure tuning from inert materials to universal alkali-metal-ion battery cathodes被引量：1
《Rare Metals》2023年第1期122-133,共12页Wu-Jie Dong Jia-Bo Le Yan Jin Guo-Qing Zhang Bin Ye Peng Qin Fu-Qiang Huang 
financially supported by the Science and Technology Commission of Shanghai Municipality (No. 22ZR1471300);the National Science Foundation of China (Nos. 21871008,51922103 and 21801247);the Key Research Program of Chinese Academy of Sciences (No.QYZDJ-SSW-JSC013);China Postdoctoral Science Foundation (Nos.2020M671242 and 2021T140688)。
Organic cathodes for alkali-metal-ion batteries attract great attentions in recent years,but the ion storage sites are limited to some finite functional groups.This is because an organic cathode must have proper lowes...
关键词：Organic cathodes Alkali-metal-ion battery Lowest unoccupied molecular orbitals(LUMO) Organophosphates 
DFT and TD-DFT Calculations of Orbital Energies and Photovoltaic Properties of Small Molecule Donor and Acceptor Materials Used in Organic Solar Cells
《Journal of Renewable Materials》2022年第10期2553-2567,共15页Daniel Dodzi Yao Setsoafia Kiran Sreedhar Ram Hooman Mehdizadeh-Rad David Ompong Vinuthaa Murthy Jai Singh 
DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the groun...
关键词：ACCEPTOR DONOR DFT excitons HOMO LUMO small molecule electrophilic nucleophilic and reorganization energy 
17.1%-Efficiency organic photovoltaic cell enabled with two higher-LUMO-level acceptor guests as the quaternary strategy被引量：1
《Science China Chemistry》2020年第4期490-496,共7页Kun Li Yishi Wu Xuemei Li Hongbing Fu Chuanlang Zhan 
the National Natural Science Foundation of China(91433202,21773262,21327805);Taishan Scholars Program of Shandong Province(tsqn201812101).
Quaternary blended organic solar cells utilize four blended material components(one donor plus three acceptors, two donors and two acceptors, or three donors plus one acceptor) as the active layer materials. The use o...
关键词：QUATERNARY solar cell organic photovoltaic SMALL-MOLECULE ACCEPTOR nonfullerene FULLERENE 
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