波谱学杂志 ›› 2004, Vol. 21 ›› Issue (2): 191-198.

• 研究论文 • 上一篇    下一篇

C-F键核自旋偶合常数的理论研究

廖显威1*, 赵颖1, 王莹1,吴雪梅1,丁涪江1,范志金2   

  1. 1.四川师范大学 化学学院,四川 成都 610066;
    2.南开大学 元素有机化学国家重点实验室,天津 300071
  • 收稿日期:2003-11-08 修回日期:2004-01-05 出版日期:2004-06-05 发布日期:2004-06-05
  • 基金资助:

    国家自然科学基金重点项目(20134020)资助,南开大学元素有机化学国家重点科研项目资助.

THEORETICAL STUDY ON NUCLEAR SPIN SPIN COUPLING CONSTANTS OF C-F BONDS

 LIAO Xian-Wei1*, ZHAO Ying1, WANG Ying1, WU Xue-Mei1, DING Fu-Jiang1, FAN Zhi-Jin2   

  1. 1.College of Chemistry, Sichuan Normal University, Chengdu 610066, China;
    2.State Key Laboratory of  Elemental Organic Chemistry, Nankai University, Tianj in 300071, China
  • Received:2003-11-08 Revised:2004-01-05 Online:2004-06-05 Published:2004-06-05
  • Supported by:

    国家自然科学基金重点项目(20134020)资助,南开大学元素有机化学国家重点科研项目资助.

摘要:

利用密度泛函中B3LYP方法,选择6-31G**3基组, 研究了四组分别为10、20、30、40个分子的C-F键的核自旋偶合常数,由此拟合出4个计算核自旋偶合常数的公式,并用4种化合物分别进行检验,理论计算值较好地与文献值相符合.

关键词: 核自旋偶合常数, 密度泛函 B3LYP

Abstract:

The B3LYP method of DFT with a 6-31G** basis set was used to calc ulate nuclear spin-spin coupling constants of C-F bonds. Forty compounds were chos en, and divided into four groups (10, 20, 30 and 40). A general equation is fitted for each group. Four compounds were chosen to test the equations. The experiment al results are basically consistent with the experimental values.

Key words: C-F bond, nuclear spin-spin coupling constant, B3LYP, DFT

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