摘要
用密度泛函理论 (DFT) ,在B3LYP CEP 12 1G水平上 ,首次对 (XNR) 4[X =C ,Si,Ge ,Sn ,Pb ;R =H ,CH3 ,C(CH3 ) 3 ,Si(CH3 ) 3 ,C6H5]立方簇合物的几何构型、电子结构、振动光谱和化学键性质进行了研究 ,并对其分子碎片(XNR) 2 进行了相同方法的优化计算 .结果表明 ,(CNR) 4对应的 5种结构均不能稳定存在 .(XNH) 4对应的 5种结构稳定性较低 .对于同一取代基R ,簇合物的稳定性大小顺序为 :(PbNR) 4>(SnNR) 4>(GeNR) 4>(SiNR) 4>(CNR)
The optimized geometries, infrared spectra and bonding behavior of (XNR)(4) [X = C, Si, Ge, Sn, Pb; R = H, CH3, C(CH3)(3), Si(CH3)(3), C6H5] cubic clusters and their fragments (XNR)(2) were investigated using B3LYP(DFT) method at compact effective potential CEP-121G level for the first time. The results show that the structure of (XNR)(4) is not stable as X = C, the stability of (XNH)(4) is the lowest as R = H. For the same substituent R, the order of stability of cubic clusters is that: (PbNR)(4) > (SnNR)(4) > (GeNR)(4) > (SiNR)(4) > (CNR)(4).
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2002年第6期991-995,共5页
Acta Chimica Sinica
基金
山西省自然科学基金
教育部骨干教师资助计划
山西省留学回国人员基金资助项目
