LUMO相关论文
Evaluation on The Structural as Selective Elective For Removing Trace Metal Ions by Some Compounds a
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A novel organic electron acceptor, N,N′-dipyrimidinyl-3,4,9,10-perylene-tetracarboxylic diimide (DMP), was designed and......
Nb (NH2 ) 的反应的二状态的机制 3 在 B3LYP 水平与汗衫和三位字节势能表面上的 N2O 被调查了。在势能表面之间的十字路口点用不......
A 54 电子 fullerene 领受人,茚 bis-methano [60 ] fullerene (IBMF ) ,有一茚和二位地紧缩的 CH < 潜水艇 class= “ a-plus-plus ......
本文以索拉非尼及其类似物为研究对象,采用密度泛函理论在B3LYP/6-31G(d)基组水平上计算了分子结构参数、HOMO、NHOMO、和LUMO ......
我们设计并合成了含有噻吩侧链的七并噻吩稠环电子受体材料ITIC-Th.与带有苯环侧链的ITIC相比,由于噻吩侧链的σ诱导效应,ITIC......
本文将前文建议的直接计算交替烃HOMO(最高占据分子轨道)、LUMO(最低未占分子轨道)能量的方法推广到非交替烃。在HMO近似内,对非交......
The methylamine and 2,4-dichoro-5-intropyreddine have been optbozed byab initio method at DZ basis function level. In th......
QSAR Studies on 6-(1-Naphthylmethyl) Substituted S-DABO Derivatives as Novel Non-nucleoside HIV-1 Re
本文通过对荣华二采区10...
近年来,随着微机的广泛应用,结构-活性的相关性研究成了国际上活跃的研究领域之一.通过理论计算,将量子化学参数与抗氧剂的抗氧化......
目的:从实验和理论上研究3,4,6-三氯哒嗪的胺化反应.方法:通过对胺化产物催化氢化脱氯和对脱氯产物的核磁共振氢谱耦合情况分析,以......
Benzimidazolium Functionalized Polysulfone-based Anion Exchange Membranes with Improved Alkaline Sta
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Density functional theory (DFT) calculations were carried out on the compounds Cp2Ln-guan for Ln=Y, Lu, Yb, Dy and Gd, [......
QSAR Studies on 6-(1-Naphthylmethyl) Substituted S-DABO Derivatives as Novel Non-nucleoside HIV-1 Re
The AM1 and B3LYP methods were employed to calculate the structural pro- perties of 20 6-(1-naphthylmethyl) substituted ......
采用HF方法,在最小基组条件下,研究了氨基甲烷到氨基戊烷加电子或减电子对其最高占据轨道和最低未占据轨道的影响.结果表明:该系列......
某些单环非典型内酰胺抗菌活性的量子化学研究李英富,周爱新,郭直惟,李正化,李光平(华西医科大学药学院成都610044)(四川大学化学系成都610064)关键词:MNDO,化......
氨 borane 的分子几何学结构,频率,和精力充沛的稳定性( AB , NH3BH3 )并且金属 amidoboranes ( MAB , MNH2BH3 ),由与主要的组金属原子......
文本主要介绍了前线轨道理论在有机反应择向问题上的应用。并且阐明了一个分子与受体反应,择向在该分子的HOMO伸展较大的位置上;与授......
分子轨道的空间扩展情况和原子线上电荷布居在实际上决定了分子器件的性质.本文对几种Al金属电极-原子线-Al金属电极体系进行了合......
利用AM1半经验分子轨道法对所设计的3个富勒烯C60吡咯烷键联噻吩基分子进行优化. 计算结果表明,目标物(3)具有较低的跃迁能、较大......
设计和合成了一种新型有机电子受体 N ,N′-二 (五氟代苯基 ) -3 ,4,9,1 0 -四羧基二酰亚胺( DFPP) ,利用傅里叶红外光谱和核磁......
综述了近几年芘的衍生物在有机电致发光中的研究情况,展示了一些新结构并做了分析,总结了含芘基团电致发光材料的优点和缺点,并指出了......
近日,蓝牙技术联盟(Bluetooth SIG)宣布"蓝牙应用创新奖"的11位入围者,它们是Asthmapolis、FMC、LUMOBodyTech、MapMyFitness、Novalia......
The properties of Pbn(n=2―30) clusters including binding energies,second differences in energy,and HOMO-LUMO gaps,espec......
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretica
The structural properties and vibrational frequencies of 2-phenyl-2-imidazoline have been investigated using theoretical......
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Me
The molecular structure, the Natural Bond orbital (NBO) and the Time Dependent-DFT of both isomers cis or γ-Cl and tran......
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采用扩展的Huckel方法与格林函数方法,分析了双Au电极作用下C60富勒烯分子的电子结构与电子输运特性。研究结果表明,C60富勒烯分子与......
Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,togethe......
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The AM1 and B3LYP methods were employed to calculate the structural pro-perties of 20 6-(1-naphthylmethyl) substituted S......
Structure and Nonliear Optical Properties of a Fluoroalkyl Chain Containing Biphenylester Liquid Cry
Density functional theory and finite field FF method were employed to investigate the fluoroalkyl chain containing biphe......
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Two amphiphilic barbituric acid derivatives with a D-π-A structure, 5-(4-dodecyloxybenzylidene)-(1H,3H)-2,4,6-pyrimidin......
采用密度泛函理论的M062X方法和6-311G(d,p)基组,对苯乙烯与苯酚的反应进行了分子轨道理论计算.通过讨论反应过程中各分子的最高占......
For this work, we have selected two reactions for the formation of (2,2)-dichloro (ethyl) Arylphosphine and bis (2,2)-di......
美国加州公司Lumo推出智能跑步短裤。该公司相信,通过追踪臀部和骨盆的动作,可以收集一些有用的数据。其LumoRun配置了一系列的传感......
天然黄酮类化合物存在于高等植物及以植物为原料的食品中,是一类在植物界广泛分布的多酚化合物,具有众多生物活性和很高的药用价值。......
苯丙烯酸类化合物是植物生长调节剂,对人体也有一定的药理效应,其中一些已广泛应用于临床.据报道,苯丙烯酸类在血液系统具有花生......