波谱学杂志 ›› 2005, Vol. 22 ›› Issue (4): 375-381.

• 研究论文 • 上一篇    下一篇

二苯铬及其衍生物的核磁共振碳谱的理论研究

  

  1. 川北医学院 化学教研室,四川 南充 637007
  • 收稿日期:2005-04-05 修回日期:2005-07-13 出版日期:2005-12-05 发布日期:2005-12-05
  • 基金资助:

    国家自然科学基金重点项目(20134020), 四川省教育厅重点科研资助项目(2003A086).

Theoretical Study  of 13C NMR Spectra of Dibenzene-Chromium and Its Derivatives

  1. Teaching and Research Group of Chemistry, Northern Sichuan Medical College, Nanchong 637007, China
  • Received:2005-04-05 Revised:2005-07-13 Online:2005-12-05 Published:2005-12-05
  • Supported by:

    国家自然科学基金重点项目(20134020), 四川省教育厅重点科研资助项目(2003A086).

摘要:

用量子化学从头算(ab initio)方法,在B3LYP/6-31G(d,p)水平上,优化了二苯铬及其衍生物的构型,并进行了振动分析. 3种化合物的振动光谱中均未出现虚频率. 在此基础上,在B3LYP/6-31++G(d,p)水平上,采用GIAO方法,计算了3种化合物的核磁共振碳谱,所得结果与实验值基本吻合.

关键词: 核磁共振碳谱, 二苯铬及其衍生物, 理论研究, 振动分析

Abstract:

In this paper, the configurations of dibenzene-chromium and its derivatives were optimized by the ab initio method at B3LYP/6-31G(d,p) level. Vibrational analyses were performed, and no imaginary frequency was found in the vibrational spectra of  these  compounds. On these bases, the 13C NMR spectra of these compounds were studied  by the GIAO method at B3LYP/6-31++G(d,p) level. It was found that the calculated spectra agreed well with the experimental values.

Key words: 13C NMR, dibenzene-chromium and its , derivatives, theoretical study, vibrational analysis

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