(Br2BN3)n(n=1～4)簇合物结构和性质的理论预测(英文)  

Theoretical Predictions on the Structures and Properties of the (Br_2BN_3)_n(n=1～4) Clusters

作　　者：夏其英[1,2] 马登学[2] 

机构地区：[1]临沂师范学院化学与资源环境学院,山东临沂276005 [2]南京理工大学化工学院,江苏南京210094

出　　处：《四川师范大学学报（自然科学版）》2010年第5期658-663,共6页Journal of Sichuan Normal University（Natural Science）

基　　金：supported by the China Postdoctoral Science Foundation(20070410335)~~

摘　　要：采用密度泛函理论B3LYP/6-311+G*方法计算研究了(Br2BN3)n(n=1～4)簇合物,获得了它们的结构和性质.环状多聚体(Br2BN3)n(n=2～4)的优化构型均包含B—N—B连接.讨论了几何参数随聚合度的变化关系.计算获得IR光谱并对其进行归属.通过比较几何参数和IR光谱的计算值与实验值,发现计算值均可信.同时分别探讨了热力学性质随温度和聚合度的变化趋势.由焓变可知,在298.2K下单体形成三聚体在热力学上是有利的,而形成最稳定二聚体和四聚体则是不利的.The clusters（Br2BN3） n（n=1～4） have been optimized at the B3LYP/6-311 ＋ G＊ level.The structures and properties are obtained.All the cyclic clusters contain B—N—B linkage.The relationships between geometrical parameters and degree of polymerization n are discussed.Their IR spectra are obtained and assigned by vibrational analyses.The geometrical parameters and IR spectra are reliable compared with the experimental results.Trends in thermodynamic properties with temperatures,and degree of polymerization n are discussed,respectively.By means of enthalpy change,at 298.2 K,it is thermodynamically favorable to produce the cluster of n=3,but not favorable to produce the clusters of n=2 and n=4.

关 键 词：(Br2BN3)n(n=1~4)簇合物 密度泛函理论 结构特色 IR谱 热力学性质 

分 类 号：O64[理学—物理化学]