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Trimethylsilation of Buckmisterfullerene(C_60)

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Chemical Research in Chinese Universities 1993年第4期9卷 354-356页

作者： WANG Yue and FAN Yu-guo (institute of theoretical chemistry, jilin university, changchun, 130023)YANG Hai-bin, XIAO Peng, ZOU Guang-tian, LI Ming-hui and ZHOU Shu-tang (State Key Laboratory of Superhard Materials, jilin university, changchun, 130023)

Since the initial discovery and subsequent development of the large-scale synthesis of fullerenes, the chemical action of these molecules has been of fundamental interest. Initially detected in the gas phase, there are ongoing attempts to prepare, isolate and characterize fullerenes with metals contained in the interior. Buckmisterfullerene(C;) has been doped with combinations of alkali and other metals to produce high-temperature superconductors. Interaction of C;with metal surface in various

关键词： Trimethylsilation Buckmisterfullerene Synthesis

Excimer and Micellization of a Merocyanine

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Chemical Research in Chinese Universities 1989年第3期5卷 279-281页

作者： Tian Yongchi and Liang Yingqiu (institute of theoretical chemistry, jilin university, changchun)Ge Gang and Wang Shangtian (Department of chemistry, Liaoning university, shenyang)

Excimers are molecular associates which exist only in excited electronic states so that they are detectable only in eemission spectra,especially in fluorescence spectra,This fluorescent phenomenon has also been observed for some stable aggregates in which molecules are arranged in a special *** fluorescence component should be affected by associate state in stable or metastable *** leads us to studying micellization by means of fluorescence spectroscopy.

关键词： Excimer Micelliation Merocyanine

Crystal Structure of [Et_4N][Sm(S_2CNEt_2)_4]

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Chemical Research in Chinese Universities 1993年第2期9卷 139-142页

作者： SUN Chun-ting, WANG Chai-xia, HUANG Qi-jun, LANG Xi-guang,ZHU Ya-bin LU Gong-xian (Department of chemistry, jilin university, changchun, 130023)WEI Ge-cheng, JIN zhong-sheng and LIU Yong-sheng (changchun institute of Applied chemistry, Academy of Sciences, changchun, 130022)

The crystal structure of .[Et4N][Sm(S2CNEt2)4] was determined by X-ray diffraction technique. The crystal crystallizes in monoclinic system, space group P21/n with a= 1. 1695(3), b=2.0821(6), c=1.7420(7) nm, β=99. 79(3)°? Z=4, Dc= 1. 39 g/ cm3, μ(Mo/KTσ) = 18. 4 cm-1, F(000) = 1812. The structure was solved by Patterson and Fourier techniques and refined by least-squares method to a final conventional R of 0. 053 for 3116 (Ⅰ> 3σ- (Ⅰ)) reflections. Each asymmetric unit contains two ions [Sm (S2CNEt2)4]-1 and [Et4N] +1, having distance between central atoms N5 and Sm3+ to be 0. 6522 nm. The atom Sm is coordinated by eight sulphur atoms. The Sm-S distance lies in the range of 0. 285-0. 290 nm with an average of 0. 288 nm.

关键词： Crystal Structure X-ray diffraction

THE NEGATIVE FACTOR COUNTING METHOD FOR SUPerLATTICE SYSTEMS:THEOREM AND NUMerICAL METHOD

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Chinese Science Bulletin 1989年第22期34卷 1882-1886页

作者：李加波叶元杰唐敖庆 institute of theoretical chemistry Jilin University Changchun 130023 PRC

It is very difficult to perform quantum chemistry calculations for very large molecules. Nowadays, scientists turn their attention to disordered systems (such as amorphous materials and biopolymers), and superlattice systems. However, there is a computational problem due to the large size of Hamiltonian matrices (about 1000×1000).

关键词： megative eigenvalue theorem numerical method superlattice

CONDENSATION REACTION OF INACTIVATED BENZENE

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Chinese Chemical Letters 1993年第10期4卷 931-932页

作者： Chun Ting SUN Wei QIU Ju Zheng LIU Qi Jun HUANG Key Laboratory of Molecular Spectrum and Molecular Structure institute of theoretical chemistry.jilin university,changchun,130023

A new dimolybdenum(V)complex[(C_6H_4Cl)_2C(Ph)]_2[Mo_2(μ-Cl)_3Cl_4O_2][Mo_2(μ- Cl)_2Cl_4O_2(μ-OCOPh)]has been obtained in the reaction of PhCl with benzoyl peroxide (PhCO_2)_2 and MoCl_*** crystal structure has been determined by X-ray diffraction meth- *** characterization of the compound and ASED-MO calculation of the trityl cation are reported.

关键词： Cl CONDENSATION REACTION OF INACTIVATED BENZENE CI

theoretical Studies on the Relationship Between the Structure and Property of Cellulose and Nitrocellulose——Nitration Activity and Mechanism

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Chemical Research in Chinese Universities 1990年第2期6卷 155-159页

作者： Xiao Heming , Fan Jianfen and Li Yongfu (Department of chemistry, East China institute of Technology, Nanjing)Yu Hengtai (institute of theoretical chemistry, jilin university,changchun)

Many derivatives of industrially useful cellulose have hydroxyls of the anhydroglucose(AHG) units uncompletely substituted. Since each AHG unit of a cellulose molecule is a trihydric alcohol,consisted of one primary(position 6) and two secondary hydroxyl groups(positions 2 and 3), the distribution of substituents in these trihydric alcohol units could be different for different derivatives. The

关键词： Cellulose Nitrocellulose Nitration Activity Nitration Mechanism.

A STUDY ON MULTIPLE METAL TO METAL BONDS IN TRANSITION METAL COMPLEXES

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结构化学 1988年第1期 29-35页

作者： Wang Zhizhong shen erzhong Guo Chunxiao Wang Liqun institute of theoretical chemistry, jilin university, changchun

We report here the calculation on electronic structures of model compounds of dimetal tetracarboxylate M2(O2CH)4 (M=V, Cr, Mo) by means of a DPS8 computer CNDO program. On the basis of molecular orbital components and... 详细信息

关键词： CNDO 兀一 A STUDY ON MULTIPLE METAL TO METAL BONDS IN TRANSITION METAL COMPLEXES Cr

The Crystal and Electronic Structure of A Reticular Type Mo-Fe-S Cluster Compound [Et4N]4[Mo2Fe4S9（SCH2CH2S）2]

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Chemical Research in Chinese Universities 1988年第4期 61-70页

作者： Fan Yuguo(institute of theoretical chemistry, jilin university, changchun Zhang Zhigui and Guo Chunxiao(Department of chemistry, jilin university, changchun)

The single crystal of [Et4N]4 [MO2Fe4S9(SCH2CH2S)2] was obtainedby reaction of (NH4)2HoS4, FeCl3 , HSCH2CH2SH and Et4 NBr in CH3CN and MeOH-MeONa. Cluster compound [Et4N]4 [Mo2Fe4S9(SCH2CH2S)2] crystal -Lized in the monoclinic space group C2/c with unit cell parameters:a = 17. 672(2)A, b = 33. 851(4)A, c = l3. 900(3)A, β=135.11(4)°, V=5868.8 (3.9)A3 and Z = 4. On the basis of 3514 unique data (I>2σ(I)) the structure was refined to R = 0.0575. The anion [Mo2Fe4S9(SCH2CH2S)2]4-of the cluster compound includes doubly bridging (μ2-S), triply bridging (μ3-S) and quadruply bridging (μ4 -S) . The structrue analysis gives a rule with bond lengths decreasing in the order of Fe-(μ4-S)> Fe-(μ3-s)> Fe-(μ2 -s) and EHMO calculation gives the other rule with bond order increasing in the order of Fe-(μ4-S)er('ChDivSummary', 'ChDivSummaryMore', 'ChDivSummaryReset');

关键词： Mo-Fe-S cluster compound single crystal Monoclinic space group anion Structureal parameters Valence state Oxidation state Unit cell parameter

Synthesis and Structure of K_8[P_2W_18Mo_2Co_2O_68(H_2O)_2][MoO_6]·15H_2O

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Chemical Research in Chinese Universities 1993年第4期9卷 351-353页

作者： ZHANG Heng-bin , YANG Guang-di, QI Xing-yi and LI Shu-jia (Department of chemistry, jilin university, changchun, 130023)LI zhong-hua(Department of Chemical Engineering, Harbin Shipbuilding Engineering institute, Harbin, 150001)

Recently, Many tri-component heteropoly compounds have been synthesized, but tetra-component heteropoly compounds have not been reported. It is known that mixtures of Mo and Co oxides are a promoted hydrodesulphurization catalyst. The title compound is a polyoxophosphate containing Mo, Co and W, the divalent anion possesses two-fused Keggin structure, whereas MoO;has been confirmed to be an elementary structure unit of isopoly and heteropoly molybdates, but it, as an idependent anion, has not been reported either.

关键词： Heteropolyacid Synthesis Structure