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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 130023, china 2.college of Chemistry, jilin university, changchun 130023, 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 China college of Chemistry Jilin University Changchun China Laboratory of Physical Chemistry School of Chemistry and Materials Science Heilongjiang University Harbin 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

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STUDY ON SHIFT SCHEDULE AND SIMULATION OF AUTOMATIC TRANSMISSION

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Chinese Journal of Mechanical Engineering 2001年第3期14卷 250-253页

作者： Gong Jie,Zhao Dingxuan (college of Mechanical science and Engineering ,jilin university) 吉林大学机械科学与工程学院吉林长春

From the point of view of saving energy, a new shift schedule and auto-controlling strategy for automatic transmission are proposed. In order to verify this shift schedule, a simulation program using a software package of Matlab/ Simulink is developed. The simulation results show the shift schedule is correct. This shift schedule has enriched the theory of vehicle automatic maneuvering and will improve the efficiency of hydrodynanic drive system of the vehicle.

关键词： Engineering vehicle Automatic transmission Shift schedule Simulation Saving energy

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Effect of physiological heterogeneity of E. coli population on antibiotic susceptivity test

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science china(Life sciences) 2007年第6期50卷 808-813页

作者： LIU YuQing1,3, ZHANG HuaiQiang2, SHEN JianZhong3 & GAO PeiJi2 1 Institute of animal science and veterinary medicine, Shandong Academy of Agricultural science, Jinan 250100, china 2 State Key Laboratory of Microbial Technology, Shandong university, Jinan 250100, china 3 college of veterinary medicine, china Agricultural university, Beijing 100094, china Institute of animal science and veterinary medicine Shandong Academy of Agricultural Science Jinan China college of veterinary medicine China Agricultural University Beijing China State Key Laboratory of Microbial Technology Shandong University Jinan China

According to the instantaneous growth rate (dN/dt) of E. coli CVCC249 growing in batch culture, the entire growth progress was distinguished into four phases: accelerating growth phase, constant growth phase, decelerating growth phase; declining phase, in each of which obvious variation in physiological; biochemical properties was detected, including total DNA, total protein,; MTT-dehydrogenase activity, etc., that led to difference in their antibiotic susceptivity. Antibiotic susceptivity of the population sampled from each phase was tested by Concentration-killing Curve (CKC) approach following the formula N=N 0/{1+exp[r·(x-BC 50)]}, showing as normal distribution at the individual cell level for an internal population, in which the median bactericidal concentration BC 50 represents the mean level of susceptivity, while the bactericidal span BC 199=(2lnN 0)/r indicates the variation degree of the antibiotic susceptivity. Furthermore, tested by CKC approach, the antibiotic susceptivity of E. coli CVCC249 population in each physiological phase to gentamicin or enoxacin was various: susceptivity of the population in the constant growth phase; declining phase all increased compared with that in the accelerating growth phase for gentamicin but declined for enoxacin. The primary investigations revealed that the physiological phase should be taken into account in the context of antibiotic susceptivity; research into antimicrobial mechanism. However there are few reports concerned with this study. Further research using different kinds of antibiotics with synchronized continuous culture of different bacterial strains is required.

关键词： instantaneous growth rate, batch culture, physiological heterogeneity, concentration-killing curve, antibiotic susceptivity test

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Effect of solution concentration on the structured order and optical properties of short-chain polyene biomolecules

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science china(Physics,Mechanics & Astronomy) 2010年第9期53卷 1646-1650页

作者： OUYANG ShunLi1,2,SUN ChengLin1,2,ZHOU Mi1,2,LI DongFei2,WANG WeiWei1,2,QU GuanNan1,LI ZuoWei1,2,GAO ShuQin1 & YANG JianGe3 1 State Key Laboratory of Superhard Materials,jilin university,changchun 130012,china 2.college of Physics,jilin university,changchun 130023,china 3 The ordnance Engineering Department,Air Force Aviation university,changchun 130022,china jilin university State Key Laboratory of Superhard Materials Changchun China (GRID:grid.64924.3d) (ISNI:***) jilin university College of Physics Changchun China (GRID:grid.64924.3d) (ISNI:***) jilin university College of Physics Changchun China (GRID:grid.64924.3d) (ISNI:***) jilin university State Key Laboratory of Superhard Materials Changchun China (GRID:grid.64924.3d) (ISNI:***) Air Force Aviation university The ordnance Engineering Department Changchun China (GRID:grid.64924.3d)

We have measured the Raman spectra and UV-Vis absorption spectra of linear polyene biomolecules(β-carotene and lycopene) in CS2 at low concentrations(10-6-10-10 mol/L).With decreasing concentration,all the carbon-carbon vibrations form a coherent mode in ordered β-carotene and lycopene due to extended π-conjugation that gives strong electron-phonon coupling,which leads to an anomalous experimental *** observed an extremely high Raman scattering cross section(RSCS) and the Raman activities in β-carotene and lycopene are characterized by intensive overtones and ***,the UV-Vis absorption bands become narrower.

关键词： molecular structured order Raman spectroscopy Raman scattering cross section

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Investigation on Vibrational Spectra and Structures of 4-Mercaptopyridine Monomer and Its Dihydrate

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Chemical Research in Chinese Universities 2006年第1期22卷 90-93页

作者： CHENG Jian-bo 1,2 , XUE Wei-qing 1 , ZHAO Bing 1** , ZHANG Gang 3 and GONG Bao-an 2 1. Key Laboratory for Supramolecular Structure and Material of Ministry of Education, jilin university, changchun 130012, P. R. china 2. science and Engineering college of Chemistry and Biology, Yantai university, Yantai 264005, P. R. china 3. State Key Laboratory of Theoretical and Computational Chemistry, jilin university, changchun 130023, P. R. china Key Laboratory for Supramolecular Structure and Material of Ministry of Education Jiln University Changchun 130012 P. R. China science and Engineering college of Chemistry and Biology Yantai University Yantai 264005 P. R. China State Key Laboratory of Theoretical and Computational Chemistry Jiln University Changchun 130023 P. R. China

The optimized molecular structures and vibrational frequencies of 4-mercaptopyridine(4MPY) monomer and its dihydrate were studied by means of the density functional theory(DFT), viz. B3LYP method with the 6-311++G(d,p) basis set. On the basis of the calculations, the assignments of the vibrational spectra of the monomer and the dihydrate were performed, and so were investigated the changes in the structure and the vibrational spectrum of the dihydrate as well as the intermolecular force resulting in the formation of the dihydrate. The calculated results show that each of the water molecule planes is vertical to the pyridine ring plane in the dihydrate that is formed via the H-bonds between 4MPY and water molecules. Furthermore, the structure and the vibrational spectrum of 4MPY can be consi- derably affected by the water molecules.

关键词： 4MPY Dihydrate Vibrational spectra DFT Molecular structure

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Modelling Immune System:Principles,Models,Analysis and Perspectives

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Journal of Bionic Engineering 2009年第1期6卷 77-85页

作者： Xiang-hua Li~1, Zheng-xuan Wang~1, Tian-yang Lu~2, Xiang-jiu Che~11. college of Computer science and Technology, jilin university, changchun 130012, P. R. china2. college of Computer science and Technology, Harbin Engineering university, Harbin 150001, P. R. china college of Computer science and Technology Jilin University Changchun P. R. China college of Computer science and Technology Harbin Engineering University Harbin P. R. China

The biological immune system is a complex adaptive *** are lots of benefits for building the model of the immune *** biological researchers,they can test some hypotheses about the infection process or simulate the responses of some *** computer researchers,they can build distributed,robust and fault tolerant networks inspired by the functions of the immune *** paper provides a comprehensive survey of the literatures on modelling the immune *** the methodology perspective,the paper compares and analyzes the existing approaches and models,and also demonstrates the focusing research effort on the future immune models in the next few years.

关键词： immune system modelling agent-based simulation complex adaptive system (CAS) HIV

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BAF Complex Is Closely Related to and Interacts with NF1/CTF and RNA Polymerase Ⅱ in Gene Transcriptional Activation

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Acta Biochimica et Biophysica Sinica 2005年第7期37卷 440-446页

作者： Li-Hui ZHAO~(1,2) Xue-Qing BA~1 Xiao-Guang WANG~3 Xiao-Juan ZHU~1 Li WANG~1 Xian-Lu ZENG~1 1 Institute of Genetics and Cytology,Northeast Normal university,changchun 130024,china 2.college of Agronomy,jilin Agricultural university,changchun 130118,china 3 Department of Biology,changchun Normal college,changchun 130032,china InstituteofGeneticsandCytology NortheastNormalUniversityChangchun130024China

Brg-or hBrm-associated factor (BAF) complexes,a chromatin-remodeling complex family ofmammalian cells,facilitate transcriptional activity by remodeling nucleosome ***1 is the coresubunit of Brg-associated factor *** the present study,we investigated the spatial relationshipbetween Brg1 and nuclear factor 1 (NF1/CTF) and RNA polymerase Ⅱ (RNAP Ⅱ) upon gene transcriptionalactivation in vivo by employing immuno-gold *** data showed that Brg1 was closely co-localizedwith NF1/CTF and RNAP Ⅱ in HeLa ***,the co-immunoprecipitation assay further revealedthat Brg1 can be isolated together with NF1/CTF and RNAP Ⅱ in the ConA-stimulated,but not the resting,T *** combined results suggested that BAF complexes can interact with NF1/CTF and RNAPⅡ,and this interaction is closely dependent on the activation of gene transcription.

关键词： BAF complex NF1/CTF RNAP Ⅱ gene transcription

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Complete quantum circuit of Haar wavelet based MRA

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Chinese science Bulletin 2005年第16期50卷 1796-1798页

作者： HE Yuguo1,2 & SUN Jigui1,3 1. college of Computer science and Technology, jilin university, changchun 130012, china 2. Department of Computer science and Engineering, Beijing Institute of Technology, Beijing 100081, china 3. Key Laboratory of Computation and Knowledge Engineering of Min-istry of Education, jilin university, changchun 130012, china college of Computer science and Technology Jilin University Changchun China Department of Computer science and Engineering Beijing Institute of Technology Beijing China Key Laboratory of Computation and Knowledge Engineering of Ministry of Education Jilin University Changchun China

Wavelet analysis has applications in many ar- eas, such as signal analysis and image processing. We pro- pose a method for generating the complete circuit of Haar wavelet based MRA by factoring butterfly matrices and con- ditional perfect shuffle permutation matrices. The factoriza- tion of butterfly matrices is the essential part of the design. As a result, it is the key point to obtain the circuits of I 2t ⊕ W ⊕ I 2n ? 2t ?2. In this paper, we use a simple means to de- velop quantum circuits for this kind of matrices. Similarly, the conditional permutation matrix is implemented entirely, combined with the scheme of Fijany and Williams. The cir- cuits and the ideas adopted in the design are simple and in- telligible.

关键词：量子计算量子算法量子电路 Haar微波 MRA

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Culture of Bovine Fetal Skin Fibroblasts in vitro and Ipr1 Gene Transfection

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畜牧兽医学报 2011年第S1期 7-12页

作者： SONG Yong-li 1,2,HE Xiao-ning 2,HUA Song 2,LAN Jie 2,ZHENG Yue-mao 2,LI Ji-xia 2,HE Xiao-ying 2,QUAN Fu-sheng 2,ZHANG Yong 2(1. college of veterinary medicine,jilin Agricultural science and Technology college,jilin132101,china 2. Key Laboratory of animal Reproductive Physiology & Embryo Technology,Ministry of Agriculture,college of veterinary medicine,Northwest Agricuture and Forestry university,Yangling 712100,china)

In order to generate transgenic donor cells for nuclear transfer, bovine fetal fibroblasts were isolated in vitro and transfected with the eukaryotic expression vector pSRA-EGFP-Ipr1. The mouse Ipr1 gene and human SR-A promoter were successfully cloned and then used to construct this macrophage-specific eukaryotic expression vector. Bovine fetal fibroblasts in stable primary culture (4th passage) were transfected with pSRA-EGFP-Ipr1 by electroporation. Fluorescence from GFP was observed after 24h. Transgenic cells were selected using G418 and the resultant monoclones were picked and expanded. The transgenic cells, at the 9 th passage, were evaluated by PCR and flow cytometry. The inserted Ipr1 was confirmed by PCR, indicating stable integration of the transgene into the genome and cells had normal karyotypes and very good appearance, which indicate no deleterious result of the transgenesis. In conclusion, the cells obtained could be used as donor cells for nuclear transfer for further research of transgenic cattle.

关键词： donor cells eunuclear expression vector Ipr1 gene bovine fetal fibroblasts cells electroporation EGFP

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A two-dimensional study on natural convection and heat transfer in the enclosure with heat transfer and radiation coupled in natural convection

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science china(Technological sciences) 2010年第4期53卷 991-999页

作者： ZHAN NaiYan1,2,YANG Mo1 & XU PeiWei2 1 college of Power Engineering,university of Shanghai for science and Technology,Shanghiai 200093,china 2 Department of Environmental Engineering,jilin Architectural and Civil Engineering Institute,changchun 130021,china college of Power Engineering University of Shanghai for Science and Technology Department of Environmental Engineering Jilin Architectural and Civil Engineering Institute

Numerical investigation using SIMPLE algorithm with QUICK scheme for natural convection and heat transfer in the enclosure bounded by a solid wall and with heat transfer and radiation coupled in natural convection has been *** various parameters are:Rayleigh number(from 103 to 105),dimensionless conductivity of bounding wall(from 0 to 100),dimensionless wall thickness(from 0 to 0.6) and radiation emissivity of all surfaces(from 0 to 1).The results suggest that flow and heat transfer are influenced by *** is a dominant action on flow and heat *** increase of the thermal conductivity of wall,flow and heat transfer turn *** temperature distribution changes *** the thermal conductivity of wall is over a certain critical number,the increasing trend of flow and heat transfer may *** increase of enclosure wall thickness,flow and heat transfer turn *** the enclosure wall thickness is over a certain critical number,the flow and heat transfer will turn slow.

关键词： conduction natural convection radiation couple numerical simulation

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