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Structures and Aromaticity of Planar XY2Z (X = Li,K, Y - P,As and Z = C,Si, Ge) Clusters
作者姓名:XU  Wen-Guo  ZHANG  Rui-Chun  CHANG  Hong-Yan
作者单位:Institute of Chemical Physics, Beijing Institute of Technology, Beijing 100081, China 
基金项目:This work was supported by the 111 Project B07012 of China and the National Natural Science Foundation of China (No. 20773014)
摘    要:Clusters XY2Z species are theoretically investigated with density functional theory (DFT) method. The results show that for LiP2C, LiAs2Ge and KAs2C species, the C2v isomer is the most stable planar structure, while for other species the Cs isomer is the most stable planar structure at the B3LYP/6-311+G* level. Wiberg Bond Index (WBI) and Nucleus-Independent Chemical Shift (NICS) values indicate the existence of delocalization in stable planar structures. A detailed Molecular Orbital (MO) analysis further reveals that planar isomers of these species have strong aromatic character, which strengthens the structural stability and makes them closely connect with the concept of aromaticity.

关 键 词:平面结构  芳香性  核独立化学位移  坐标  团簇  密度泛函理论  稳定性  异构体

Structures and Aromaticity of Planar XY2Z (X = Li, K, Y = P, As and Z = C, Si, Ge) Clusters
XU Wen-Guo ZHANG Rui-Chun CHANG Hong-Yan.Structures and Aromaticity of Planar XY2Z (X = Li, K, Y = P, As and Z = C, Si, Ge) Clusters[J].Chinese Journal of Structural Chemistry,2009,28(9):1067-1076.
Authors:XU Wen-Guo  ZHANG Rui-Chun  CHANG Hong-Yan
Institution:Institute of Chemical Physics, Beijing Institute of Technology, Beijing 100081, China
Abstract:Clusters XY2Z species are theoretically investigated with density functional theory (DFT) method. The results show that for LiP2C, LiAs2Ge and KAs2C species, the C2v isomer is the most stable planar structure, while for other species the Cs isomer is the most stable planar structure at the B3LYP/6-311+G* level. Wiberg Bond Index (WBI) and Nucleus-Independent Chemical Shift (NICS) values indicate the existence of delocalization in stable planar structures. A detailed Molecular Orbital (MO) analysis further reveals that planar isomers of these species have strong aromatic character, which strengthens the structural stability and makes them closely connect with the concept of aromaticity.
Keywords:dusters  structure  aromaticity  DFT calculation  NICS
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