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Studies on Clusters (X2InN3)n(n=1-3;X=F,Cl,Br,I) with Density Functional Theory


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Studies on Clusters (X2InN3)n(n=1-3;X=F,Cl,Br,I) with Density Functional Theory
XIA Qi-ying 12MA Deng-xue1
1.School of Chemical Engineering,NUST,Nanjing 210094,China;2.School of Chemistry and Chemical Engineering,Linyi Normal University,Linyi 276005,China
clusters density functional theory geometric configurations electronic structures effect of substituents thermodynamic properties
The geometric configurations,electronic structures and thermodynamic properties of polymerizations are studied at the B3LYP/Lanl2dz level of density functional theory(DFT).The effect of substituents on the above properties is discussed.The calculated results show that the optimized dimer(X2InN3)2 and trimer(X2InN3)3(X=F,Cl,Br,I) all possess cyclic structure formed by In atoms bridged by the α-nitrogen of the azide groups.Halogen X substitution largely affects the bond lengths,bond angles,and charge distributions on the atoms near the substitution positions.From the calculation of the energy gap ΔEgap and the oligomerization enthalpies ΔH0,it is indicated that the stability order is as follows:(F2InN3)n>(Cl2InN3)n>(Br2InN3)n>(I2InN3)n(n=1-3).The Gibbs energies ΔG0 of the oligomerizations at 298.2 K are negative,which indicates the oligomerization can occur spontaneously.The change rule of the properties of the clusters with the increase of the oligomerization degree n is discovered.


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Last Update: 2010-04-30