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Polymer Radii and Moments in the Polycondensation Reaction of A_a Type

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Chemical Research in Chinese Universities 1990年第4期6卷 370-372页

作者： Li Zesheng, Sun Jiazhong, Ba Xinwu and Tang Aoqing (institute of theoretical chemistry, Jilin University, Changchun)

For the polycondensation reaction of A. type, the kth radius for k>2 can be expressed in terms of polymer moments.

关键词： Polymer radii Polymer moment Polycondensation

Open metallocenes Ⅶ. The syntheses and low temperature X-ray diffraction analyses of bis-(2,4-dimethylpentadienyl)-vanadium monocarbonyl

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Chinese Journal of chemistry 1987年第2期5卷 105-111页

作者： YANG Guang-Di LIU Ju-Zheng* FAN Yu-Quo LIANG Ying-Qiu, institute of theoretical chemistry, Jilin University, Changchun institute of theoretical chemistry Jilin University Changchun

open metallocene compound, [2,4-（CH3）2C5H5]2VCO has been synthesized anda low temperature （-60℃） X-ray diffraction technique. The compound crystallizesin an orthorhombic space group P2I2I2Iwith lattice parameters a=9.921 （6）, b=9.899（6）, c=14.491（8）, Z=4. The structure was refined by the block-matrix least-squares the final R=0.087

关键词： dimethylpentadienyl vanadium monocarbonyl Open metallocenes The syntheses and low temperature X-ray diffraction analyses of bis

[Et4N]3[Mo2FeS6（SCH2CH2S）2]·1/4CH3CN簇合物的晶体结构和分子结构

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吉林大学自然科学学报 1988年第3期 97-103页

作者：张致贵樊玉国吉林大学化学系吉林大学理论化学研究所

本文报导的晶体结构是具有179个非氢原子,257个氢原子的原子簇化合物。晶体属单斜晶系,Pc空间群,α=14.072（4）,b=35.741（11）,c=17.820（5）,β=99.58（2）°,Z=8。用13633个独立衍射点进行结构分析,由块矩阵最小二乘法精修所有的结... 详细信息

本文报导的晶体结构是具有179个非氢原子,257个氢原子的原子簇化合物。晶体属单斜晶系,Pc空间群,α=14.072（4）,b=35.741（11）,c=17.820（5）,β=99.58（2）°,Z=8。用13633个独立衍射点进行结构分析,由块矩阵最小二乘法精修所有的结构参数得一致性因子,R=0.0799。结果确定其化学式为:[Et4N]3[Mo2FeS6（SCH2CH2S）2]·1/4CH3CN。

关键词：簇合物晶体结构

Several Conclusions Concerning Diffuse Functions

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Chemical Journal of Chinese Universities 1987年第2期 56-64页

作者： Liu Chengbu Deng Conghao(institute of theoretical chemistry,Shandong University)

Several conclutlons drawn from the using of diffuse functions in the ab initio study of molecular anions are *** orbital exponents of the diffuse functions for some basis sets have been determined by using the method ... 详细信息

关键词： Several Conclusions Concerning Diffuse Functions

[Mo2FeS8O2][Et4N]3·CH3CN原子簇化合物的晶体结构

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化学学报 1983年第9期41卷 776-782页

作者：樊玉国吕品喆王凤山刘喜生徐吉庆吉林大学理论化学研究所吉林大学化学系吉林大学化学系长春

[Mo2FeS8O2][Et4N]3·CH3CN晶体属三斜晶系,PI空间群.α=9.998（1）A,b=13.868（3）A,c=16.796（3）A,α=74.66（2）°,β=85.41（1）°,ν=72.21（1）°,Ζ=2.结构参数经块矩阵最小二乘法精修后,最后的偏离因子R=0.037,Rw=0.034.平均键长Mo—Fe为2.722A,Mo—S为2.358A,Fe—S为2.244A,Mo—O为1.697A.结果表明:标题化合物是一个结构新颖的原子簇化合物.它是由一个三价原子簇阴离子与三个一价的乙基季铵阳离子靠静电引力结合在一起,又溶剂合一个乙氰分子的原子簇化合物而形成.

关键词： Mo2FeS8O2 CH3CN Et4N FeS 键长化学键晶体结构结晶构造固体结构 CN

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

ELECTRONIC CONFIGURATIONS OF TRANSITION METAL SANDWICH COMPLEXES

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Science China chemistry 1989年第8期32卷 897-906页

作者：李前树唐敖庆 institute of theoretical chemistry Jilin University Changchun

In this paper the electronic configurations of n+1-decker transition metal sandwich com-plexes have been generally discussed by means of the structural rule of transition metalheterocarborans and the numbers of their valence bonding orbitals have been obtained as fol-lows: VBO = 6n + 3-6n + 5,which are not dependent on the properties of transition metal atoms and coordination *** the results of EHMO quantum chemistry calculations of the model skeletons and cor-responding analyses on electronic configurations of actual molecules for double-, triple- andtetra-decker sandwich complexes have been discussed to verify the above formula.

关键词： structural rule metal sandwich complex EHMO calculation

AIPO4-5型分子筛的合成与X-射线研究

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吉林大学自然科学学报 1987年第3期 104-106页

作者：徐克俭孟宪平吉林大学理论化学研究所吉林大学化学系

AlPO4-5型分子筛是一种新型结构的分子筛,Bennett等人采用TPAOH为模板剂合成了AlPO4-5型分子筛的单晶样品并测定了结构。为实际应用方便,我们以TEAOH为模板剂合成出AlPO4-5型分子筛的粉末样品,并用X-光方法作了粉末衍射诠释。一、实验... 详细信息

AlPO4-5型分子筛是一种新型结构的分子筛,Bennett等人采用TPAOH为模板剂合成了AlPO4-5型分子筛的单晶样品并测定了结构。为实际应用方便,我们以TEAOH为模板剂合成出AlPO4-5型分子筛的粉末样品,并用X-光方法作了粉末衍射诠释。一、实验部分 1.仪器与试剂:101-Ⅰ型电热恒温干燥箱,电磁搅拌器,自制带聚四氟乙烯衬里

关键词：分子筛模板剂合成泡沸石衍射线粉末衍射 AIPO4-5

Preparation and Structure of A Novel Ethanolamine-occluding Aluminoarsenate

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Chemical Research in Chinese Universities 1990年第2期6卷 91-94页

作者： Li Li and Vang Guangdi (institute of theoretical chemistry, Jilm University, Changchun)Chen Jiesheng and Xu Ruren (Department of chemistry, Jilm University, Changchun)

An aluminoarsenate, ***, denoted as AlAsO4-1 was synthesized from EAN(EAN= ethanolamine), pyroarsenic acid and aluminium-iso-propylate systems. The crystal structure of AlAsO4-1 was determined by single crystal X-ray diffraction method. The compound crystallizes in orthorhombic space group Pcab with the unit cell constants:0 = 8.781(3), 6=10.261(3), c=20. 433(11) A .V = 1840.9 A3, 2=8. The final R and Rw factors are 0. 0401 and 0. 0344, respectively. The framework of AlAsO4-1 contains two types of Al atoms. It is interesting that in the asymmetric unit one of two Al atoms is strictly 4-coordinated and the other is 6-coordinated. The three-dimensional framework is built of two-dimensional nets which consist of 4-membered rings and 8-membered rings. The biggest open channel in the framework runs along [100], in which EAN template is located. Arsenic atoms can function as a component element for construction of three-dimensional net with topological novelty.

关键词： Aluminoarsenate Preparation Structure Template Channel