SIOC English
化学学报
高级检索

化学学报 ›› 2008, Vol. 66 ›› Issue (14): 1637-1640. 上一篇    下一篇

研究论文

预测[Si, C, S]＋和[Si, C, S]－体系的稳定异构体

周中军 刘慧玲 黄旭日* 孙家锺   

  1. (吉林大学理论化学研究所 理论化学计算国家重点实验室 长春 130023)
  • 投稿日期:2007-09-20 修回日期:2008-01-07 发布日期:2008-07-28
  • 通讯作者: 黄旭日

Forecasting the Stable Isomers of [Si, C, S]＋ and [Si, C, S]－ Systems

ZHOU, Zhong-Jun LIU, Hui-Ling HUANG, Xu-Ri* SUN, Chia-Chung   

  1. (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
    Jilin University, Changchun 130023)
  • Received:2007-09-20 Revised:2008-01-07 Published:2008-07-28
  • Contact: HUANG, Xu-Ri

PDF

599

采用DFT, QCISD及CCSD(T)方法分别对二重态的[Si, C, S]＋和[Si, C, S]－体系势能面进行理论计算, 用QCISD/6-311＋G(d)方法, 在[Si, C, S]＋和[Si, C, S]－体系中, 我们分别得到了2个过渡态连接的3个稳定体和2个过渡态连接的4个稳定体, 经热力学及动力学分析发现, [Si, C, S]＋体系只有二重态线性的离子[Si—C—S]＋可能稳定存在, 而[Si, C, S]－体系有二重态线性的离子[Si—C—S]－和三元环c-[SiCS]－可能稳定存在.

关键词: 理论研究, [Si, C, S]＋, [Si, C, S]－, 异构体, 势能面

The doublet potential energy surfaces of [Si, C, S]＋ and [Si, C, S]－ systems were investigated by the DFT, QCISD, and CCSD(T) methods. At the QCISD/6-311＋G(d) level, it is shown that a total of 3 minimum isomers are connected by 2 transitional states and 4 minimum isomers are connected by 2 transitional states for [Si, C, S]＋ and [Si, C, S]－ systems, respectively. Through an analysis of thermodynamic and kinetic stabilities, there is a linear doublet isomer [Si—C—S]＋ located as the stable isomer in [Si, C, S]＋ system. In doublet [Si, C, S]－ system, two stable isomers are located, which are a linear [Si—C—S]－ and a three-membered ring form c-[SiCS]－

Key words: theoretical study, [Si, C, S]＋, [Si, C, S]－, isomer, potential energy surface