C-F键核自旋偶合常数的理论研究

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

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

1.四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-Wei^1*, ZHAO Ying¹, WANG Ying¹, WU Xue-Mei¹, DING Fu-Jiang¹, FAN Zhi-Jin²

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/Abstract

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

中图分类号:

O641.13

廖显威, 赵颖, 王莹, 吴雪梅, 丁涪江, 范志金. C-F键核自旋偶合常数的理论研究[J]. 波谱学杂志, 2004, 21(2): 191-198.

LIAO Xian-Wei, ZHAO Ying, WANG Ying, WU Xue-Mei, DING Fu-Jiang, FAN Zhi-Jin. THEORETICAL STUDY ON NUCLEAR SPIN SPIN COUPLING CONSTANTS OF C-F BONDS[J]. Chinese Journal of Magnetic Resonance, 2004, 21(2): 191-198.

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