共查询到15条相似文献,搜索用时 46 毫秒
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采用量子化学半经验方法AM1对几种稠环芳烃电致发光材料(EL)的性质进行了理论研究,对9,10-二苯基蒽作了构象找出了能量最低的构象。对各化合物优化后的构型作振动分析,均未出现虚频率。在此基础上,采用CIS方法计算其电子光谱,并出了4种化合物电子光谱的波长λ功能CIS组态数之间的关系。所有计算结果与实验值基本吻合。 相似文献
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几种稠环芳烃有机EL材料性能的量子化学理论研究 总被引:8,自引:2,他引:8
采用量子化学半经验方法(RHF/PM3)对几种稠环芳烃化合物电致发光(EL)材料的性质进行了理论研究。利用能量梯度法优化构型,对各优化的构型作振动分析,均未出现虚频率。在此基础上,采用RHF/CIS方法计算其电子光谱。并给出了化合物EL1,EL2电子光谱的最大波长λ与CIS组态之间的关系。所有计算结果与实验值基本吻合。 相似文献
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几种多环芳烃化合物EL材料性质的量子化学研究 总被引:1,自引:1,他引:0
采用从头算方法(RHF/4-31G)和半经验方法AM、PM3对几种多环芳烃化合物电致发光(EL)材料的性质进行了理论研究。并对三联苯作了构象分析,找出能量最低的构象,即两侧苯环分别城外各扭转41.6°±0.5°,对各优化后的构型作振杂质镁未出现虚频率,在此基础上,采用RHF/CIS方法计算其电子光谱,并给出了化合物E2,E3电子光谱的波长λ与CIS的组态数之间的民有计算结果与实验值基本吻合。 相似文献
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几种芳香胺类有机EL材料性质的最子化学研究 总被引:1,自引:0,他引:1
几种芳香胺类化合物E-12、E-13、E-14和E15均为性能良好的有机电致发光(EL)和光致发光(PL)材料。采用最子化学计算方法,用RHF/AM1方法优化其构型,用RHF/CIS方法计算其电子光谱,计算结果与实验值基本吻合。 相似文献
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本文报道了吩噻嗪系列衍生物作为电致发光(EL)材料的结构表征、光谱性能及RHF/PM3系列方法的量子化学半经验计算,并比较了实验的UV-vis,IR,FL光谱与理论计算结果,所得到的理论结果与实验结果一致.从微观上分析了该系列衍生物的光谱性能,解释了它们的差异性. 相似文献
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采用量子化学半经验方法AM1对3种多环芳烃电致发光材料(EL)的性质进行了理论研究。对各化合物优化后的构型作振动分析,均未出现虚频率,在此基础上,采用CIS方法计算电子光谱,并给出了3种化合物电子光谱的波长与CIS组态数之间的关系。所得计算结果与实验值基本吻合。 相似文献
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The ground- and excited-state features of dual luminescent molecules are strongly influenced by the presence of alcoholic additives. Selected ground-state properties of methanol and 1,1,1,3,3,3-hexafluoro-propan-2-ol complexes of 4-aminobenzonitrile, 4-aminopyridine and aniline derivatives were obtained by quantum chemical calculations. The formation enthalpies of the complexes are the most exothermic when the cyano or ring nitrogen interacts with the hydroxyl group of the alcohols. The binding energies are almost doubled when the fluorinated reactant is the hydrogen bond donor. Parallel to the enhancement of the stabilization of the complex, the ground-state dipole moment also increases notably with complex formation. In principle, consideration of this increase is essential in interpretation of the solvatochromatic behaviour of the complexed species. 相似文献
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GAO Wen-Zhu ZHENG Yi-Song GONG Wei-Jiang SUN Lang 《理论物理通讯》2008,49(4):1039-1044
By means of the transfer matrix approach, the linear conductance
spectrum for electronic transport through a T-shaped quantum
waveguide is calculated. The resonant peaks and the antiresonant
dips in the conductance spectrum are mainly focused. The previous
prediction about their positions by other theoretical approaches is
checked. In addition, a function of spin filtering is suggested
based on the interplay of the resonance and antiresonance in this
T-shaped quantum waveguide. 相似文献
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文章扼要介绍了2004年国家自然科学二等奖获奖项目:《若干低维材料的拉曼光谱学研究》1).用拉曼光谱研究低维纳米材料,必须对传统拉曼光谱学进行改造,创建新的“低维拉曼光谱学”.该项目通过若干低维材料的研究,为创建低维拉曼光谱学作出了系统的创新性贡献,如最先鉴认出典型低维材料的拉曼指纹谱,发现拉曼光谱的两个基本特征出现“反常”,但证明拉曼散射基本原理在低维体系中依然成立.通过低维拉曼光谱和光发射谱的应用研究,发现了材料的许多新奇物性,如发现超晶格和碳纳米管是类缺陷结构,和极性半导体纳米晶材料具有非晶特性,并提出了多孔硅的“量子限制电化学”形成和“多源量子阱”光发射模型,促进了低维材料和半导体器件的制备. 相似文献
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Jingyu Sun Yizhen Tang Hao Sun Yaru Pan Xiujuan Jia Xiumei Pan 《Molecular physics》2013,111(11):1379-1387
The complicated microscopic reaction mechanisms of O(3P) with C2H5CN on the ground electronic state energy surface have been investigated at the G3(MP2) level of theory based on the geometric parameters optimized at the B3LYP/6-311 + G(d, p) level. Two kinds of H-abstraction and addition–elimination channels are considered, namely methylene-H abstraction, methyl-H abstraction, C-addition/elimination and N-addition/elimination. The kinetics of the title reaction have been studied using the TST and multichannel RRKM methodologies over a wide temperature range of 200–2000 K. The results show that the methylene-H abstraction process is predominant for the whole reaction. With an increase of temperature, H-abstraction from the methyl position channel should be taken into account. The C-addition/elimination process provides a few contributions to the title reaction compared with two kinds of H-abstraction channels over the whole temperature region and the N-addition/elimination channel can be negligible due to the high entrance barrier and unstable products. 相似文献