Density Functional Theory Study on （Cl2GaN3）n （n=1 4） Clusters  

作　　者：Xia, Qiying Ma, Dengxue Zhao, Wenwei Xiao, Heming 

机构地区：[1]School of Chemistry and Resources Environment, Linyi University, Linyi, Shandong 276005, China [2]School of Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China

出　　处：《Chinese Journal of Chemistry》2011年第9期1817-1823,共7页中国化学（英文版）

基　　金：Project supported by the Shandong Provincial Natural Science Foundation （No. ZR2010BQ034）.

摘　　要：The molecular geometries, vibrational properties, and thermodynamic properties of the clusters （Cl2GaN3）n （n= 1--4） have been predicted at the B3LYP/6-311 ＋G＊ level. The optimized clusters （Cl2GaN3）n （n=2--4） all possess cyclic structures containing Ga--N,--Ga linkages. The relationships between geometrical parameters and oli- gomerization degree n are discussed. The gas-phase structures of the trimers prefer to exist in boat-twisting confor- mation. As for the tetramer, the $4 symmetry structure is the most stable. The infrared spectra are obtained and as- signed by vibrational analysis. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, thermodynamic analysis of the gas-phase reaction suggests that the oligomerization is exothermic and favorable under high temperature.The molecular geometries, vibrational properties, and thermodynamic properties of the clusters （Cl2GaN3）n （n= 1--4） have been predicted at the B3LYP/6-311 ＋G＊ level. The optimized clusters （Cl2GaN3）n （n=2--4） all possess cyclic structures containing Ga--N,--Ga linkages. The relationships between geometrical parameters and oli- gomerization degree n are discussed. The gas-phase structures of the trimers prefer to exist in boat-twisting confor- mation. As for the tetramer, the $4 symmetry structure is the most stable. The infrared spectra are obtained and as- signed by vibrational analysis. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, thermodynamic analysis of the gas-phase reaction suggests that the oligomerization is exothermic and favorable under high temperature.

关 键 词：（Cl2GaN3）. （n =1--4） clusters AZIDE density functional theory （DFT） structural feature IR spectra thermodynamics 

分 类 号：O641.121[理学—物理化学] TN929.5[理学—化学]