摘要
在B3LYP/ 6-3 1 1G(d)水平上对Si2 CN的各种可能异构体进行了研究 ,得到了其几何构型 .结果表明 :Si2 CN有 1 1个稳定的异构体 ,能量最低的是直线型异构体SiCNSi 1 ,其次是四元环构型具有SiC桥键 ,电子态为2 A″的cSiSiCN6,第三稳定的是具有CSiSi三元环和环外NC键的N -cCSiSi1 0 2 A1,第四稳定的是四元环具有SiN桥键2 A″电子态异构体cSiSiCN7.
The structures,energetics and vibrational frequencies of various Si 2CN isomers are investigated by means of the B3LYP/6-311G( d ) method.It is shown that eleven isomers are obtained with all real frequencies as local minima.The global minima is a linear structure SiCNSi 1 with followed by a second low-lying isomer 6 with SiSiCN four-membered cycle with SiC corss bonding.The third low energy isomer is three-membered cyclic CSiSi 10 with CN exocyclic bonding.The fourth is four-membered cycle 7 structure with Cs symmetry with SiC corss bonding and identical two SiC two SC peripheral bonding,respectively
出处
《分子科学学报》
CAS
CSCD
2002年第3期182-186,共5页
Journal of Molecular Science
基金
国家自然科学基金"九五"重大资助项目 (2 9892 1 68)
