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FLUORESCENCE　STUDIES　ON　SELF－ASSEMBLING　BEHAVIOR　OF　AMPHIPHILES　WITH　NAPHALENE－1，5－DIOXY　GROUP

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Chinese Chemical Letters 1996年第8期7卷 735-736页

作者： Guo Wen LI Ying Qiu LIANG2(institute of theoretical chemistry, jilin university, changchun, 13.023)(Department of chemistry, Nanjing university, Nanjing 210093) institute of theoretical chemistry Jilin University Changchun 130023 Department of chemistry Nanjing University Nanjing 210093

Fluorescene Spectra in dilute aqueous solution of a series of single chain amphiphileswith an interposed naphthalene-1,5-dioxy group were studied to elucidate the characteristic selfassembling behavior. which indicate... 详细信息

关键词： STABLE BILAYER ASSEMBLIES SINGLE-CHAIN AMPHIPHILES DILUTE AQUEOUS-SOLUTION

Effect of Substituting Group on the Calculated Nonlinear Second－Order Optical Susceptibilities of Substituted Thiophene Derivatives with Quinoidlike Conformation

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Chemical Research in Chinese Universities 1995年第4期11卷 336-341页

作者： LI Zhi-ru WANG Xiao-peng PENG Ji-kang andSUN Chia-chun(Department of chemistry and institute of theoretical chemistry,jilin university,changchun,13.023) jilin UNIV DEPT CHEMCHANGCHUN 130023PEOPLES R CHINA jilin UNIV INST THEORET CHEMCHANGCHUN 130023PEOPLES R CHINA

alculations of the nonlinear second-order optical susceptlbilities(β_(ijk))for sub- stituted tl1iophene derivative;with quinoidlike conformation are *** systetems possess small dipole moment;and large differences between dipole mo- ments of ground and first-excited *** optimizations of the molecules investigated were carried out using AM 1 *** calculations were performed using INDO/CI method comboned with a sum-over-states expression for β_(jik). The calculated results sbw that the second-order susceptibility is a function of the na- ture and location of substituents and is larger for disubstituted molecules than monosubstituted molecules. Bipolymeric thiophenemetmne with NH_2/NO_2 groups was calctilated to have a β_μof 79. 920 × 10￣(-30) esu. It was found that the NH_2 and NO_2 groups in above disubstituted molecules are pull-pull groups in ground states,but are usual push-pull groups in the first excited states.

关键词： Nonlinear second-order optical susceptibility INDO/CI,Substituted thiophene derivatives

theoretical Study of CH_3CH=CH_2+O(~1D) Reaction: Mechanism and Kinetics

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Chemical Research in Chinese Universities 2012年第1期28卷 147-152页

作者： WU Nan-nan, LIU Hong-xia, DUAN Xue-mei and LIU Jing-yao State Key Laboratory of theoretical and Computational chemistry, institute of theoretical chemistry, jilin university, changchun 130021, P. R. china institute of theoretical chemistry Jilin University State Key Laboratory of Theoretical and Computational Chemistry Changchun 130021

The mechanism and kinetics for the reaction of propene（CH3CH=CH2） molecule with O（1D） atom were investigated theoretically. The electronic structure information of the potential energy surface（PES） was obtained at the B3LYP/6-311＋G（d,p） level, and the single-point energies were refined by the multi-level MCG3-MPWB method. The calculated results show that O（1D） atom can attack CH3CH=CH2 via the barrierless insertion mechanism to form four energy-riched intermediates CH3C（OH）CH2（IM1）, CH3CHCHOH（IM2）, CH2OHCHCH2（IM3） and cyclo CH2OCHCH3（IM4）, respectively, on the singlet PES. The branching ratios as well as the pressure and temperature dependence of various product channels for this multi-well reaction were predicted by variational transition-state and Rice-Ramsperger-Kassel-Marcus（RRKM） theories. The present results will be useful to gain a deep insight into the reaction mechanism and kinetics of CH3CH=CH2＋O（1D） reaction.

关键词： Propene O(lD) Mechanism Kinetics

Geometry optimization and electronic structures of molecules H_3AXAH_3

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Chinese Journal of chemistry 1992年第1期10卷 1-4页

作者： WANG,Zhi-Zhong SHEN,Er-Zhong institute of theoretical chemistry,jilin university,changchun 13.023 institute of theoretical chemistry Jilin University Changchun 130023

The geometries of molecules H_3AXAH_3(X=O,S,Se and A=C,Si)have been optimized using STO-3G ab initio calculations and gradient method and the results are in good agreement with reported experimental *** the STO-3G optimized geometries,we have also calculated the electronic structures of these molecules using 4-31G and 6-31G basis sets to obtain the MO energies. atomic net charges and dipole *** ionization potentials calculated by 6-31G basis set are in good agreement with experimental values.

关键词： STO Geometry optimization and electronic structures of molecules H3AXAH3

Electronic structure and photoelectron spectrum Assignment of allene

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Chinese Journal of chemistry 1993年第5期11卷 406-411页

作者： WANG,Zhi-Zhong YANG,Ming YANG,Zhong-Zhi institute of theoretical chemistry and State Key Laboratory of Computational theoretical chemistry,jilin university,changchun,jilin 13.023 institute of theoretical chemistry and State Key Laboratory of Computational theoretical chemistry Jilin University Changchun Jilin 130023

In this paper a series of ab initio SCF and configuration calculations were reported for the ground state and excited states X^2E, A^2E,~2B_2 and ~2A_1 of *** ground state X^2E Jahn- Teller distorsion was discussed and a twisted angle of 50° and a torsional barriers of 0.21—0.51 eV were *** on calculated results,the experimental photoelectron spectrum of allene has been assigned.

关键词： SCF Electronic structure and photoelectron spectrum Assignment of allene Cl

Cosine Moments and Their Application to ∑ Relationships

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Chemical Research in Chinese Universities 1990年第1期6卷 62-66页

作者： Guo Dongyao (institute of theoretical chemistry, jilin university, changchun)Guo Shishan (chemistry Department, jilin university, changchun)

Recent advances In the theory of ∑ relationships lead to the Investigation of moments needed to derive the relavant joint probability densities. These together with the linear theory of relationships, make possible the calcualtion of therelationships from ∑1 to ∑2 one by one. The superior performance ofour new ∑4 and ∑r relationships, for example, with respect to the older ∑1 and ∑3 formulas strongly suggests a deeper study of the pertinent moments. In this paper a new concept, the cosine moment, is introduced which, together with a certain integral theorem, permits the derivation of the relevant joint probability densities. These lead in turn to the derivation of all ∑ relationships valid for all the space groups.

关键词： Consine moment,∑ relationship Joint probability density

theoretical studies on Ru(fppz)_2(CO)L (L=N-heterocyclic ligand):Electronic structure,absorption,phosphorescence,and solvatochromism

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Science china chemistry 2008年第12期51卷 1211-1220页

作者： LIU Tao1, ZHOU Xin1, BAI FuQuan1, ZHANG JianPo1, XIA BaoHui1,2, PAN QingJiang3 & ZHANG HongXing1 1 State Key Laboratory of theoretical and Computational chemistry, institute of theoretical chemistry, jilin university, changchun 13.023, china 2 College of chemistry, jilin university, changchun 13.023, china 3 Laboratory of Physical chemistry, 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 130023 China College of chemistry Jilin University Changchun 130023 China Laboratory of Physical chemistry School of Chemistry and Materials Science Heilongjiang University Harbin 150080 China

A series of ruthenium(II) complexes Ru(fppz)2(CO)L [fppz = 3-trifluoromethyl-5(2-pyridyl)pyrazole; L = pyridine (1), 4-dimethylaminopyridine (2), 4-cyanopyridine (3)] were designed and investigated theo-retically to explore their electronic structures, absorption, and emissions as well as the solvatochrom-ism. The singlet ground state and triplet excited state geometries were fully optimized at the B3LYP/LANL2DZ and CIS/LANL2DZ level, respectively. The HOMO of 1-3 is composed of dyz(Ru) atom and π(fppz). The LUMO of 1 and 2 is dominantly contributed by π*(fppz) orbital, but that of 3 is con-tributed by π*(L). Absorption and phosphorescence in vacuo, C6H12, and CH3CN media were calculated using the TD-DFT level of theory with the PCM model based on the optimized ground and excited state geometries, respectively. The lowest-lying absorption of 1 and 2 at 387 and 391 nm is attributed to {[dyz(Ru) + π(fppz)] → [π*(fppz)]} transition, but that of 3 at 479 nm is assigned to {[dyz(Ru) + π(fppz)] → [π*(L)]} transition. The phosphorescence of 1 and 2 at 436 and 438 nm originates from 3{[dyz(Ru) + π(fppz)] [π*(fppz)]} excited state, while that of 3 at 606 nm is from 3{[dyz(Ru) + π(fppz)] [π*(L)]} excited state. The calculation results showed that the absorption and emission transition character can be changed from MLCT/ILCT to MLCT/LLCT transition by altering the substituent on the L ligand. The phosphorescence of 1 and 2 does not have solvatochromism, but that of 3 at 606 nm (vacuo), 584 nm (C6H12), and 541 nm (CH3CN) is strongly dependent on the solvent polarity, so introducing elec-tron-withdrawing group on ligand L will induce remarkable solvatochromism.

关键词： ruthenium complex DFT phosphorescence solvatochromism

Stabilities of polyhedral boron subhalides

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Chinese Journal of chemistry 1987年第1期5卷 40-47页

作者： QIN Du-Jie JIANG Yuan-Sheng theoretical chemistry institute of jilin university, changchun theoretical chemistry institute of jilin university Changchun

In this paper, we carry out a series of extended Huckel molecular-orbital calculations onthe close-boranes B_nH_n2-and their perhalogenated derivatives B_nX_n2-, where n=4--12, X=Cl, Br. By dint of the results of calculations, we discuss the stabilities of neutral polyhedral boronsubhalides, and by use of comparing the gaps between HOMO and LUMO, we give out the order of theirstabilities. At the sam time, we also discuss the changing trend of B--B bord lergths frcm B_nH_n2-to B_nX_n and estimate the changing trend of B--B bond lengths for some unkncwn compounds bymeans of the overlap populations.

关键词： CI Stabilities of polyhedral boron subhalides HOMO

INSTANTANEOUS SHRINKING AND LOCALIZATION OF FUNCTIONS IN Y_λ(m,p,q,N) AND THEIR APPLICATIONS

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Chinese Annals of Mathematics,Series B 2001年第3期22卷 361-380页

作者： YUAN HONGJUN institute of Mathematics, jilin university, changchun 13.023, china. institute of Mathematics Jilin University Changchun 130023 China

The aim of this paper is to discuss the instantaneous shrinking and localization of the support of functions in Yλ(m,p,q,N) and their applications to some nonlinear parabolic equations including the porous medium equation ut = △um-uq, m > 0, q > 0 and the p-Laplace equation ut = div(|△u|p-2△u)-uq, P > 1, q > 0. In particular, as an application of the results, the necessary and sufficient condition for the solutious of the above p-Laplace equation with nonnegative finite Borel measures as initial conditions to have the instantaneous shrinking property of the support is obtained. This is an answer to an open problem posed by R. Kersner and A. Shishkov.

关键词： Porous medium equation p-Laplace equation Instantaneous shrinking Localization property Support