四川师范大学学报（自然科学版）
四川師範大學學報（自然科學版）
사천사범대학학보（자연과학판）
JOURNAL OF SICHUAN NORMAL UNIVERSITY(NATURAL SCIENCE)
2010年
5期
658-663
,共6页
(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
(Br2BN3)n(n=1～4)簇閤物%密度汎函理論%結構特色%IR譜%熱力學性質
(Br2BN3)n(n=1～4)족합물%밀도범함이론%결구특색%IR보%열역학성질
(Br2 BN3) n (n = 1～4)%density functional theory ( DFT)%structural feature%IR spectra%thermodynamic properties
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298.2 K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.
採用密度汎函理論B3LYP/6-311+G*方法計算研究瞭(Br2BN3)n(n=1～4)簇閤物,穫得瞭它們的結構和性質.環狀多聚體(Br2BN3)n(n=2～4)的優化構型均包含B-N-B連接.討論瞭幾何參數隨聚閤度的變化關繫.計算穫得IR光譜併對其進行歸屬.通過比較幾何參數和IR光譜的計算值與實驗值,髮現計算值均可信.同時分彆探討瞭熱力學性質隨溫度和聚閤度的變化趨勢.由焓變可知,在298.2 K下單體形成三聚體在熱力學上是有利的,而形成最穩定二聚體和四聚體則是不利的.
채용밀도범함이론B3LYP/6-311+G*방법계산연구료(Br2BN3)n(n=1～4)족합물,획득료타문적결구화성질.배상다취체(Br2BN3)n(n=2～4)적우화구형균포함B-N-B련접.토론료궤하삼수수취합도적변화관계.계산획득IR광보병대기진행귀속.통과비교궤하삼수화IR광보적계산치여실험치,발현계산치균가신.동시분별탐토료열역학성질수온도화취합도적변화추세.유함변가지,재298.2 K하단체형성삼취체재열역학상시유리적,이형성최은정이취체화사취체칙시불리적.
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.
