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国家教育部博士点基金(20070533142)

作品数:4 被引量:12H指数:3
相关作者:罗琼李前树更多>>
相关机构:中南大学华南师范大学更多>>
发文基金:国家教育部博士点基金中国博士后科学基金高等学校学科创新引智计划更多>>
相关领域:理学更多>>

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Boron rings containing planar octa- and enneacoordinate cobalt, iron and nickel metal elements被引量:5
2008年
For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1FeB8-2, multiplet kFeB9n (n = -1, k = 1; n = 0, k = 2), singlet 1CoB8n(n = -1, +1, +3), multiplet kCoB9n (n = +1, k = 2; n = 0, k = 1) and singlet 1NiB9+, the geometry structures have been optimized to be local minima on corresponding potential hyper-surfaces. The electron structures are discussed by orbital analysis and the aromaticity is predicted by nucleus-independent chemical shifts calculation at both the B3LYP/6-311+G* and BP86/6-311+G* levels of theory, respectively. The results suggest that all these structures with high symmetry planar geometries are stable and have aromatic properties with six π valence electrons.
LUO Qiong School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
关键词:PLANAR
Isomerization of B_6,B_6^- and B_6^+ clusters
2010年
The interconversions between isomers with the same spin multiplicity of neutral B6 and charged B6-and B6+ clusters have been investigated at the B3LYP/6-311+G level of theory,including determination of the minimum energy pathways with transition states connecting the corresponding reactants and products.In dynamic calculations,26 isomers were optimized,including 11 novel isomers.In order to further refine the energies,single-point B3LYP/6-311+G(3df) calculations were carried out on the corresponding B3LYP/6-311+G geometries of all isomers of B6,B6-and B6+ and the corresponding isomerization transition states.The stability of each isomer of B6(singlet and triplet states),B6-(doublet state) and B6+(doublet state) was analyzed from both thermodynamic and dynamic viewpoints.
WEI GongMin1,PU ZhiFeng2,ZOU Rong3,LI GuoLiang2,3 & LUO Qiong2,3 1Department of Physics,Capital Normal University,Beijing 100048,China
关键词:INTRINSICCOORDINATEBARRIERHEIGHT
Theoretical observation of hexaatomic molecules containing pentacoordinate planar carbon被引量:6
2008年
The smallest molecules up to date containing a D5h pentacoordinate planar carbon (PPC) atom, CBe5 and CBe54-, are presented by means of ab initio calculations. To gain a better understanding about which electronic factors contribute to their stabilization, natural bond orbital (NBO) analysis and the nucleus independent chemical shifts (NICS) were calculated. The data reported here suggest that D5h CBe5 is σ aromaticity in nature, while in D5h CBe54- π aromaticity is dominating. The classical octet rule is well satisfied in both molecules, and is one of the fundamental reasons to understand the stability of the pentagon structures. The Be5 ring serves as σ donor in D5h CBe5, and π-acceptor in D5h CBe54-. The D5h CBe54- possessing 18 valence electrons with a closed-shell electron configuration is the most plau-sible candidate for experimental detection.
LUO Qiong State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
关键词:PENTACOORDINATEPLANARCARBONINITIO
钛,锆和铪羰基化合物M(CO)_n(M=Ti,Zr,Hf;n=4~7)的理论研究被引量:3
2009年
利用密度泛函方法对标题化合物的平衡几何、热化学及振动频率进行了理论预测,发现这3种金属原子都有相似的M(CO)n(n=4~7)结构.全局最低构型对M(CO)7都是单态C3v戴帽八面体7S-1,对M(CO)6都是三重态D3d畸变八面体6T(而对应的单重态M(CO)5仅比它低不到21kJ·mol-1).对M(CO)n(n=5,4)都是三重态6S-1,其构型分别为从6T中移去1个或2个CO基的衍生物5T和4T.此外,五重态的D3h的三角双锥M(CO)5和单态的Td四面体M(CO)4以及能量更高的含有C和O同时与金属成键的独特配位CO基的M(CO)6和M(CO)3也被发现.最后,给出M(CO)7→M(CO)6+CO反应的离解能.并讨论了金属18价电子的Ti(CO)7存在的可能性.
罗琼李前树
关键词:密度泛函
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