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DFT evaluation of the electronic structures and spectroscopic properties of the self-assembled [Pt_2M_4(C≡CH)_8](M=Cu,Ag) clusters

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Science China chemistry 2009年第11期52卷 1954-1960页

作者： BAI FuQuan1,XIA BaoHui1,2,ZHANG HongXing1,YANG BaoZhu1,WANG Jian1 & SUN Lei1 1 State Key Laboratory of theoretical and Computational chemistry,institute of theoretical chemistry,Jilin University,Changchun 130023,China 2 College of chemistry,Jilin University,Changchun 130023,China State Key Laboratory of theoretical and Computational chemistry Institute of Theoretical Chemistry Jilin University Changchun China College of chemistry Jilin University Changchun China

Electronic structures and spectroscopic properties of self-assembled [Pt2M4(C≡CH)8](M=Cu,Ag) clusters have been studied by the TD-DFT(time-dependent density functional theory) calculations with the polarizable continuum model(PCM).The ground-and excited-state structures were optimized by the DFT(density functional theory) *** calculated structures and spectroscopic properties are in agreement with the corresponding experimental *** [Pt2Ag4(C≡CH)8] clusters have two stable ground state geometries(D4 and D4h symmetry).The calculated Pt-M distances suggest only very weak *** Cu-Cu distances are larger than the van der Waals radii of two Cu atoms and the Ag-Ag distances are analogous with the sum of van der Waals radii of two Ag *** excitation,the interaction of Pt…M,Ag…Ag is strengthened,while the Cu…Cu distances are shortened but they are still larger than the sum of van der Waals radii of two Cu *** lowest-energy absorptions are at 450,365 and 375 nm and the emissions are at 611,431 and 435 nm for [Pt2Cu4(C≡CH)8],[Pt2Ag4(C≡CH)8](A) and(B),*** transitions are all perturbed by the Cu or Ag composition through the UV-Vis spectra region;therefore,there are not pure ILCT or MPtLCT characteristics(ILCT:intraligand charge transfer;MLCT:metal-to-ligand charge transfer) in absorptions of heteropolynuclear [Pt2M4(C≡CH)8] *** the emissions and the lowest-absorptions have different transition characteristics for each complex,the emissions should not come from the lowest-energy *** the M…M interactions in the excited state of [Pt2Ag4(C≡CH)8] are augmented,the emissions of [Pt2Ag4(C≡CH)8] clusters bear prominent ILCT character,which is the reason why the emission wavelengths of [Pt2Ag4(C≡CH)8] have a small hypsochromic shift relative to the emission wavelength of homoleptic [Pt(C≡CH)4]2-precursor.

关键词： electronic structures luminescence behavior heteropolynuclear complexes TDDFT

DFT and TDDFT investigations on the ground and excited states for polynuclear platinum(II) complexes containing the rigid phenylacetylide ligand

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Science China chemistry 2007年第5期50卷 599-606页

作者： ZHOU Xin1, PAN QingJiang2, LI MingXia1,2, ZHANG HongXing1 & Tang AuChin1 1 State Key Laboratory of theoretical and Computational chemistry, institute of theoretical chemistry, Jilin University, Changchun 130023, China 2 School of chemistry and Materials Science, Heilongjiang University, Harbin 150080, China State Key Laboratory of theoretical and Computational chemistry Institute of Theoretical Chemistry Jilin University Changchun China School of chemistry and Materials Science Heilongjiang University Harbin China

We have studied the ground and excited states of the three dendriticpolynuclear Pt(ll) complexes 1-[Cl(PH3)2PtC ident to C]-3,5-[HC ident to C]C6H3 (1),1,3-[CI(PH3)2PtCident to C]2-5-[HC ident to C]C6H3 (2),and 1,3,5-[CI(PH3)2-PtC ident to C]3C6H3 (3),by using theB3LYP and UB3LYP methods,*** approach with the PCM model was performed to predict theemission spectra properties of 1-3 in CH2Cl2 *** first predicted the excited-stategeometries for the three *** the change of the number of Pt(ll) atom,1-3 show thedifferent geometry structures in both the ground and excited states;furthermore,the increase of themetal density from 1 to 3 results in the red shift of the lowest-energy emissions along *** luminescent properties of 1 are somewhat different from those of 2 and *** emissionproperties of 2 and 3 are richer than *** conclusion can give a good support for designing thehigh efficient luminescent materials.

关键词： excited state luminescence dendritic platinum(ll) complexes DFT TDDFT

The pH Effect on Resonance Raman Spectra of Brilliant Yellow in Aqueous and CTAB Micella Solutions

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Chemical Research in Chinese Universities 1990年第3期6卷 233-235页

作者： Zhang Yunhong, Tian Yongchi and Liang Yingqiu (institute of theoretical chemistry, Jilin University, Changchun)

Recently, we have developed an application of molecular spectrometric method to the exploration of the interracial properties of black soap films, using an azobenzene dye as a probe. In order to further study the problems of surface potential and microenvfronment, an effort should be made to clarify the pH controlled behavior of the structural change of azobenzene compounds in aqueous solution and on the surface of surfactant mlcella. Here, we examine the resonance Raman spectra of brilliant yellow(BY), an azobenzene derivative, in aqueous and cetyltrimethylammonium bromide(CTAB) micella

关键词： Brilliant yellow Raman Spectra Micella surface

氧气和CS自由基反应势能面的密度泛函理论研究

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化学学报 2003年第11期61卷 1765-1768+1694页

作者：白洪涛黄旭日于健康孙家钟吉林大学理论化学研究所吉林大学理论化学研究所理论化学计算国家重点实验室长春130023

应用量子化学从头计算和密度泛函理论 (DFT)对O2 和CS自由基的反应进行了研究 .在B3LYP/6 3 11G 水平上计算出了各物种的优化构型、振动频率和零点振动能 (ZPVE) .各物种的总能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 给出 ,并对总能... 详细信息

应用量子化学从头计算和密度泛函理论 (DFT)对O2 和CS自由基的反应进行了研究 .在B3LYP/6 3 11G 水平上计算出了各物种的优化构型、振动频率和零点振动能 (ZPVE) .各物种的总能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 给出 ,并对总能量进行了零点能校正 .计算结果表明 :CS自由基中的C端沿着O2 的双键中线方向进攻 ,进行加成反应 ,反应的第一步放出大量的热量 ( 4 5 1kJ/mol) ,推动反应继续进行 .从稳定的中间体 4(Cs)出发 ,反应主要通过O的相邻位置的迁移生成P1 (CO +SO)和P3 (COS +O) ;通过S的相邻位置的迁移生成了重要的反应复合物 (complex 1) ,进一步离解为产物P2(CO2 +S) .计算结果可以很好地解释反应机理

关键词：从头计算密度泛函理论势能面 CS自由基

Dynamical symmetric group approach to potential energy surface of molecule O_3

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Chinese Science Bulletin 2000年第4期45卷 331-334页

作者： ZHENG Yujun & DING Shilianginstitute of theoretical chemistry, Shandong University, Jinan 250100, China institute of theoretical chemistry Shandong University Jinan China

Hamiltonian of an O3 molecule is classicized by using coherent states, and its potential energy surface is obtained. The surface and the contours are plotted. The calculated force constants and dissociation energies a... 详细信息

关键词： dynamical symmetric group potential energy surface molecule 03.

APPLICATION OF MSW-X_α METHOD WITH OVERLAPPING ATOMIC-SPHERE TO IONIZATION POTENTIALS FOR SOME PLANAR ORGANIC MOLECULES

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Science China chemistry 1990年第5期33卷 535-544页

作者：王义孙家钟 institute of theoretical chemistry Jilin University Changehun 130023 PRC

Application of multiple scattered-wave X_α method with overlapping atomic-sphere to ionization potentials is reported for benzene, pyridine, pyrazine, pyrrole and imidazole. The calculated results show that the orbit... 详细信息

关键词： cverlapping sphere X_a ionization potential plenar organic molecules.

CH_4／Ni（111）化学吸附解离反应终态的理论研究

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吉林大学自然科学学报 1994年第1期 89-93页

作者：马晨生马理杨忠志吉林大学理论化学研究所

采用ＣＮＤＯ和ＡＳＥＤ－ＭＯ方法，选择Ｎｉ＿（１０）原子簇模拟Ｎｉ（１１１）晶面，分别对ＣＨ＿３／Ｎｉ（１１１）和Ｎ／Ｎｉ（１１１）吸附体系进行了研究，所得结论与实验基本一致。

关键词：甲烷化学吸附反应终态镍

THE ISOMERIC STRUCTURES OF H_2SnLiF,THE PROTOTYPE STANNYLENOID

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Chinese Chemical Letters 1996年第6期7卷 569-570页

作者： Hua Yu QIU and Cong Hao DENG(theoretical chemistry Group, Shandong University, Jinan 250100) theoretical chemistry Group Shandong University Jinan 250100

The structures of four isomeric forms of the medel stannylenoid, H2SnLiF, havebeen examined by ah initio MO theory. The most stable structure is suggested to be the p-complex 1. The other three species, three-membered ring 2,a-complex 3 and tetranedron 4, are also local minima on the potential energy surface, but are higher in energy

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Nonvariational calculation of eigenenergies for ~3S states of helium-like systems

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Chinese Science Bulletin 1997年第4期42卷 301-304页

作者： WANG Yixuan and DENG Conghaoinstitute of theoretical chemistry, Shandong University, Jinan 250100, China institute of theoretical chemistry Shandong University Jinan China

COMPARED with the popular hyperspherical coordinate scheme, the HHGLF method proposed by Deng and others has the advantages of rapid hyperradial convergence, analytical solution and huge basis set calculation. However, the problem of slow convergence in the hyperangle part still exists as other hyperspherical harmonics (HH) methods do. To solve the prob-

关键词： hyperspherical coordinates 3S excited states nonvariational calculation helium-like systems.