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Topology,vibration and NMR spectra of fullerenes

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Chinese Science Bulletin 1999年第12期44卷 1064-1074页

作者： Anyong Li aoqing tang Jilin Univ Natl Key Lab Theoret & Computat Chem Changchun 130023 Peoples R China Jilin Univ Inst Theoret Chem Changchun 130023 Peoples R China

The topological structure of the fullerenes with symmetry lh, I; Td, Th, T; Dnd, Dnh, Dn(n=3, 5, 6) has been investigated. The infrared and Raman active vibration modes and NMR spectrum of fullerenes are obtained by u... 详细信息

关键词： fullerenes infrared and Raman active modes NMR spectrum.

THE THEORETICAL STUDY OF THE TRANSITION STATE OF THE REACTION H2C=N=N—■H2 AND ITS REACTION PATH

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Science in China,Ser.B 1988年第4期31卷 385-392页

作者：程寒松唐敖庆 Institute of Theoretical Chemistry Jilin University. Chungchun

By means of energy gradient, the optimized geometries of diazomethane, diazirine and the transitionstate of the unimolecular reaction are discussed on the ground potential energy surface calculated byMINDO/3 SCF method. The nine vibrational normal modes in the transition state and the reaction pathcalculated with Fukui’s IRC equation are also studied. The symmetry of the C_s point group of thereaction system is conserved throughout the reaction path. The MO correlation diagram shows that thisunimolecular reaction is symmetry admitted.

关键词： THE THEORETICAL STUDY OF THE TRANSITION STATE OF THE REACTION H2C=N=N H2 AND ITS REACTION PATH THE THEORETICAL STUDY OF THE TRANSITION STATE OF THE REACTION H2C IRC very than

STRUCTURAL RULES OF TRANSITIONMETAL CARBONYL COMPOUNDS

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Science in China,Ser.B 1988年第8期31卷 918-925页

作者：唐敖庆李前树 Institute of Theoretical Chemistry Jilin University Changchun

In this article we have proposed two topological rules to account for the electronic structures of transition-metal carbonyl compounds. The second rule is applied to those which have polyhedral metalhc skeletons with triangular faces and their derivates, while the first rule is applied to all the others We have used these two rules to analyze 261 structure-known compounds with the number of metal atoms from 2 to 12, and the results show that the two rules are in good agreement with the experimental facts. Furthermore, we have also derived from the second rule a formula which can be used to account for the electronic structures of closedpacking carbonyl compounds and which is the same as that given by Ciani and his coworkers.

关键词： transition metal carbonyl compounds structure rule electronic eonfiguration EHMO calculations.

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

NH2（X^—2B1）与C2H4反应机理的从头算研究

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化学学报 2001年第4期59卷 486-491页

作者：杨光辉张红星等吉林大学理论化学研究所理论化学与计算国家重点实验室吉林大学理论化学研究所理论化

用从头算MP2方法，在6－311G^**基组下，对NH2（X^-2B1)与C2H4的加成和氢迁移反应机理进行了研究，优化得到反应的过滤态，并通过振动分析和内禀反应坐标（IRC）加以证实。计算了两个反应的能垒和1500K－2000K温度范围内的速率常数。结... 详细信息

用从头算MP2方法，在6－311G^**基组下，对NH2（X^-2B1)与C2H4的加成和氢迁移反应机理进行了研究，优化得到反应的过滤态，并通过振动分析和内禀反应坐标（IRC）加以证实。计算了两个反应的能垒和1500K－2000K温度范围内的速率常数。结果表明：在1500K－2000K温度范围内加成反应是NH2（X^-2B1)与C2H4的反应的主要通道，同时报道了两个反应沿反应路径变化信息。

关键词：从头算反应机理 NH2(X^-2B1) 胺基团速率常数乙烯加成氢迁移

MOLECULAR WEIGHT DISTRIBUTION OFAB, B TYPE CONDENSATION POLYMERS OBTAINED BY ADDING AB MONOMERS IN BATCHES

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Science in China,Ser.B 1988年第12期31卷 1418-1425页

作者：杨玉良于同隐唐敖庆 Institute of Material Science Fudan University Shanghai Institute of Theoretical Chemistry Jilin University Changchun

The molecular weight distribution function (MWD) of AB, B type condensation polymers obtained by adding AB monomers in batches has been derived by statisticaland kinetic methods. Calculations show that the MWD of condensation polymers obtained by this process is much narrower than the Flory distribution and agrees with the Monte Carlo results very well.

关键词： Monte Carlo method molecular weight distribution Flory distribution Condensation polymers.

STATISTICAL ANALYSIS FOR STAR-SHAPED POLYMERS—THE INFLUENCE OF UNEQUAL REACTIVITY AND STAR-BLOCK COPOLYMERIZATION

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Chinese Science Bulletin 1982年第6期27卷 688-689页

作者：陈欣方唐敖庆 Jilin University

In a previous letter, the general theoretical treatment was carried out for the star-sharped polymers formed from coupling reaction and multifunctional polymerization with equal reactivity. In the present one, the eff... 详细信息

关键词： polymerization reactivity letter theoret

ON THE STRUCTURE RULE OF METALLIC CLUSTER COMPOUNDS

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Chinese Science Bulletin 1983年第12期28卷 1621-1622页

作者：唐敖庆李前树 Institute of Theoretical Chemistry Jilin University Changchun

Recently Lauher has used EHMO method to calculate the electronic states of Rh metallic clusters, and succeeded in obtaining the cluster valence molecular orbitals (CVMO) to account for the structure of metallic cluste... 详细信息

关键词： metallic valence tetragonal filled bonding opinion orbital offered 以力

A_a-B_b,C_c,D_d缩聚反应的固化理论

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高等学校化学学报 1989年第11期10卷 1124-1128页

作者：孙家钟李泽生汤心颐唐敖庆吉林大学理论化学研究所吉林大学化学系

本文讨论了A_a-B_b,C_c,D_d缩聚反应.给出了溶胶-凝胶分配公式、凝胶化条件、分布函数和适合固化全过程的高分子矩的循环公式,以及k次矩的解析表示式.

关键词：缩聚反应凝胶化条件高分子矩