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国家自然科学基金(90101026)

作品数:9 被引量:10H指数:2
相关作者:杨丽任爱民孙家锺刘晓冬封继康更多>>
相关机构:吉林大学浙江大学更多>>
发文基金:国家自然科学基金国家重点基础研究发展计划更多>>
相关领域:理学更多>>

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9 条 记 录,以下是 1-9
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Second-order Nonlinear Optical Properties of a Series of Az-ulene Derivatives被引量:1
2004年
The first hyperpolarizabilities of a series of novel azulenic-barbituric acid chromophores have been studied by using 12 excitation wavelengths, ranging from 900 to 1907 nm. The dispersion relation of the first hyperpolariza-bilities of chromophores holds the same tendency as the experimental results. In addition, the static first hyperpo-larizability 0 of molecules was calculated by means of the Sum-Over-States (SOS) expression and the two-level formula respectively. The results show that these molecules possess large static first hyperpolarizabilities and the 0 value increases as the donor or acceptor strength enhances; the distorted degree of molecules has also an important influence on the 0 value.
周新任爱民封继康刘孝娟许振锋
关键词:ZINDO-SOS
Synthesis,GC-EIMS,~1H NMR,^(13)C NMR,Mechanistic and Thermal Studies of o-Xylylene-α,α'-bis (triphenylphosphinebromide)
2009年
Organophosphorous compounds containing phosphorus as an integral part have been widely used in industry, organic synthesis and optoelectronics, o-Xylylene-a,a'-bis(triphenylphosphinebromide)(OXBTPPB) is a facile reagent to convert o-quinones(e.g., 9,10-phenanthrenequinone) into polycyclic aromatic hydrocarbons(PAHs). Herein lies an improved synthetic route to OXBTPPB. The resultant was carefully characterized with GC-EIMS, ^1H NMR, ^13C NMR, spectroscopic techniques. The EIMS shows characteristic peaks at m/z=262.4, 183.3, 108.2, 77.1 attributed to the [C18H15P]^+, [C12H8P]^+, [C6H8P]^+, [C6H5]^+ ions, respectively. The ^1H and ^13C NMR spectrum shows well resolved peaks and all the hydrogens and carbons were well-assigned via a combined study of ^1H-^1H COSY, HMBC, and HMQC experiments. The mechanism for the formation of OXBTPPB was proposed based on literature and obtained experimental data. Meanwhile, the thermal stability of OXBTPPB was evaluated with TGA analysis, and an onset decomposition temperature(Td) was recorded at 323.6 ℃.
Muddasir Hanif
关键词:O-QUINONEOPTOELECTRONICS
三-(2-苯基吡啶)-铱及其衍生物电子结构、电子光谱及取代基效应的密度泛函理论研究被引量:2
2004年
采用密度泛函理论 ( DFT) B3 LYP/Lan L2 dz方法 ,对一类重要的磷光材料三 -( 2 -苯基吡啶 ) -铱[Ir( ppy) 3]及其衍生物的电子结构与电子光谱进行了研究 ,讨论了取代基对配合物的能级和 LUMO-HOMO能隙的影响 ,发现吸电子基 (— CN)使能级降低 ,HOMO-LUMO之间能隙减小 ,而推电子基 (—OCH3)使能级升高 。
刘晓冬任爱民封继康杨丽杨兵孙家锺
关键词:基态构型电子光谱
Poly(meta-phenylene) Derivative with Rigid Twisted Biphenyl Units in Backbone:Synthesis,Structural Characterization,Photophysical Properties and Electroluminescence
2007年
A soluble poly(meta-phenylene) derivative with rigid twisted biphenyl unit was synthesized by the Yamamoto coupling reaction. The polymer is soluble in common organic solvents, and the number-average molecular weight is about 6500. The UV-Vis and quantum chemical calculation indicate that the different conformation segments named "conformers" exist in the polymer backbones; it was also further confirmed by the single crystal X-ray diffraction study of the dimeric model compound. The π-π^* transition of biphenyl segments of twisted and planar conformations made the polymer exhibit a strong absorption around 256 nm and a weak absorption at about 300 nm. Furthermore, the polymer exhibits a strong UV photoluminescence at 372 nm when the excitation wavelengths are longer than 300 run. The ultraviolet-emitting electroluminescence(EL) device with the single layer structure shows EL λmax of the derivative at 370 nm.
ZHENG Yan YANG Bing ZHANG Hai-quan LU Ping SHEN Fang-zhong LIU Lin-lin XU Hai YANG Guang-di MA Yu-guang
关键词:CONFORMATION
Molecular Properties of 9,10-Phenanthrenequinone and Benzil
2009年
9,10-Phenanthrenequinone(PQ) and benzil are important a-diketones. This manuscript explains the first comparison of PQ and benzil molecular properties. We have used 1H NMR, 13C NMR, 1H-IH COSY, HMBC, HMQC, UV-Vis absorption and emission, CV and TGA experiments to study PQ and benzil that provided the following novel results. (1) The 1H NMR(CDC13) of PQ show δ 8.19(H1), 8.02(H4), 7.72(H3), 7.47(H2) instead of an earlier reported 8.25(H4), 8.08(H1), 7.80(H2), 7.55(H3); (2) in the 13C NMR(CDCl3), the C9/C10(C=O) signal of PQ appears upfield(6 180.3) compared to C9/Cl0(C=O) signal of benzil(6 194.5), which shows higher electrophilic character(more attractive for nucleophiles) of C9/C10(C=O) of benzil; (3) the first 2max for the UV-Vis absorption and emission of PQ are blue-shifted compared to benzil despite increased conjugation attributed to the different symmetries(C2v for PQ and C2h for Benzil) of the two molecules; (4) the emission spectrum of benzil is broader compared to that of PQ due to slower relaxation of the excited state; (5) The CV study shows that PQ and benzil are good electron acceptors and PQ shows a better reduction process than benzil due to an extra ring that provides stability for the reduced species(mono or diradical anions); (6) TGA shows the higher thermal stability of PQ than benzil attributed to the presence of phenanthrene unit in PQ.
Muddasir Hanif
关键词:BENZILELECTROCHEMISTRY
Mechanistic Aspects of Monomer, Polymer Formation, and Synthesis of PQ-Alt-Dialkyl-fluorene Conjugated Copolymer
2008年
Suzuki coupling reaction is widely used in the construction of conjugated polymers; however, there is still no report describing the mechanism and coupling of 9,10-phenanthrenequinone(PQ) building blocks via Suzuki reaction because PQ is sensitive to bases and light. Herein is reported the efficient Suzuki coupling of PQ with 9,10-dialkylfluorene with Na2CO3 as basic species and high molecular weight PQ-Alt-Dialkyl-Fluorene conjugated copolymer obtained in an yield of 42%. Based on the characterization data and well-accepted literature, we proposed a step-by-step mechanistic explanation for the formation of the PQ containing alternating conjugated copolymer.
Muddasir HanifLU PingZHENG YanLI MaoXIE Zeng-qiMA Yu-guangLI DiLI Jing-hong
关键词:REARRANGEMENT
Synthesis, Crystal Structure, Physical Properties, and Application of a Series of Functional Dibenzo[d,f][1,3]dioxepine Derivatives被引量:1
2008年
The twisted aromatics, functional dibenzo[d,f][1,3]dioxepine derivatives were synthesized in high yields from reactions of 5,5'-dibromo-2,2'-biphenol with corresponding ketal or ketone compounds under acid catalysis. The structures of these compounds were characterized by ^1H NMR, elemental analysis, UV-Vis absorption spectrum and X-ray diffraction analysis. The conformation of O--C--O bridged biphenyl derivatives with varied substitute groups on 6,6'-position was studied by X-ray crystallography and force-field simulation. The result of calculations by UNIVERSAL 1.02 force field in Cerius2 package(4.6) indicates that dibenzo[d,f][1,3]dioxepine derivatives show twisted conformations and the twisted angle between the phenyl rings is about 40°, which is accordant with the result from crystal structure determination, though the obtained angles in the crystal of dibenzo[d,f][1,3]dioxepine derivatives with the varied substitute groups on 6,6'-position are shown to be slightly shifted to 40° owing to intermolecular interactions in crystal stacking. DSC studies exhibit that the substitute groups on 6,6'-position can induce a large variation of endothermic peaks ranging from 80 to 135 ℃. The conjugated polymers based on dibenzo[d,f][1,3]dioxepine derivatives, which have ultraviolet emitting with a quantum efficiency of 10%, were obtained by Yamamoto coupling.
ZHANG Hai-quanZHANG Cheng-boZHENG YanYANG BingMA Yu-guang
氟取代三(8-羟基喹啉)铝衍生物电子结构、电子光谱的量子化学研究:实现蓝色发光的途径被引量:5
2006年
采用Gaussian 03程序包和密度泛函理论(DFT)B3LYP/6-31G方法,研究了三(8羟-基喹啉)铝(A lq3)的3种氟代衍生物的电子结构与电子光谱,讨论了氟原子在不同位置取代对A lq3的前线轨道、HOMO-LUMO能隙以及电子光谱的影响,发现氟取代使A lq3的前线轨道能级降低,在6位碳上氟代的A lq3的HOMO-LUMO能隙变大,吸收和发射光谱发生蓝移,而在5和7位碳上氟代的A lq3能隙变小,吸收和发射光谱发生红移.理论模拟结果与实验事实基本吻合,证明在A lq3分子的合适位置进行化学修饰可实现蓝色发光.
刘晓冬任爱民封继康杨丽许海施敏敏孙家锺
关键词:基态构型电子光谱
金属离子对共轭聚合物固体薄膜的荧光猝灭效应被引量:1
2003年
研究了聚合物P1(金属识别单元为2,2’-联吡啶)和P2(金属识别单元为1,10-菲咯啉)的固体薄膜与金属离子作用时的荧光猝灭效应,发现对于大部分过渡金属离子,聚合物P2具有明显增强的猝灭响应.P1中反式构象的2,2’-联吡啶两吡啶环呈20°的二面角,在构象转变受限的固体薄膜中金属离子络合需要克服一定的扭曲阻力,而P2中平面结构的1,10-菲咯啉在金属离子络合时则不需要构象转变.因此,P2可能更适合固体薄膜的器件应用,例如金属离子传感.
田雷蕾张明路萍张武杨兵马於光
关键词:金属离子共轭聚合物联吡啶菲咯啉
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