叠氮二氢硼多聚体结构和性质的理论研究(英文)  

Theoretical studies on the structures and properties of the(H_2BN_3)_n(n=1-4)clusters

作　　者：马登学[1] 夏其英[1,2] 

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

出　　处：《化学研究与应用》2009年第6期852-858,共7页Chemical Research and Application

基　　金：中国博士后科学基金(20070410335);江苏省博士后基金(0701024C);临沂师范学院科研基金项目(XJB04004)

摘　　要：本文采用DFT-B3LYP方法,以不同基组对叠氮二氢硼多聚体(H2BN3)n(n=1-4)进行计算研究。二聚体(H2BN3)2(C2h对称性)中含B2N2平面四元环结构。船式(Cs对称性)和椅式(C3v对称性)三聚体(H2BN3)3的结合能相近(-122和-126 kJ.mol-1),其中均含B3N3六元环结构。拥有B4N4八元环结构的四个四聚体的结合能只有稍微差别。与单体相比,簇合物的结构参数变化较大。由ΔG0T可知,298.2 K下单体形成二聚体在热力学上是不利的,而形成三聚体和四聚体是有利的。（H2BN3 ）, （n = 1-4 ）clusters have been theoretically studied at the DFT/B3LYP level with different basis sets. The optimized dimer （ C2h symmetry ） incorporates a planar B2 N2 ring structure. The boat （ Cs symmetry） and chair （ C3v symmetry） conformations for the trimers involving a six-membered B3N3 ring exhibit the very similar binding energies（ ca. -122 and -126 kJ · mol^-1 ）. The three tetramers with B4 N4 eight-membered ring structures show slight energy differenees among them. In comparison with the monomer, the structural changes for the clusters are large. The dimerization is thermodynamically unfavorable by the Gibbs energy at 298.2 K. However,the formations of trimers and tetramers are very favorable thermodynamically.

关 键 词：(H2BN3)n(n=1-4) 密度泛函理论 结合能 热力学性质 

分 类 号：O641.121[理学—物理化学]