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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (19): 1867-1870. 上一篇    下一篇

研究论文

小金刚烃分子结构和拉曼光谱的理论研究

常鹰飞, 赵艳玲, 赵岷, 刘朋军, 王荣顺   

  1. 东北师范大学化学学院功能材料化学研究所, 长春, 130024
  • 投稿日期:2004-03-04 修回日期:2004-06-07 发布日期:2014-02-17
  • 通讯作者: 王荣顺,E-mail:wangrs@nenu.edu.cn E-mail:wangrs@nenu.edu.cn

Theoretical Study of Molecular Structure and Raman Spectra for Lower Diamondoids

CHANG Ying-Fei, ZHAO Yan-Ling, ZHAO Min, LIU Peng-Jun, WANG Rong-Shun   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024
  • Received:2004-03-04 Revised:2004-06-07 Published:2014-02-17

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407

被引次数

11

采用密度泛函理论(DFT),在B3LYP/6-31G*水平上,对金刚烃分子(C4n+6H4n+12,n=1～4)的全部七种分子结构进行构型优化,筛选出最低能量构型.并在此基础上,对其拉曼光谱进行计算,根据振动模式对其特征峰进行了指认.

关键词: 金刚烃, 密度泛函理论, 分子结构, 拉曼光谱

Using B3LYP/6-31G* method of DFT to optimize and investigate the energy of all the seven structures of diamondoids (C4n+6H4n+12, n=1～4), and the lowest energy structure was got. At the same level, their Raman spectra were investigated, and the harmonic vibratory mode of the peaks was indicated subsequently.

Key words: diamondoid, DFT, molecular structure, Raman spectra