几种磺酰脲类除草剂的1HNMR谱的理论研究  

Theoretical Calculation of 1H NMR Spectra of Sulfonylurea Herbicides

作　　者：刘兴艳[1] 廖显威[1] 陈国力[1] 张红梅[1] 范志金[2] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610066 [2]南开大学元素有机化学国家重点实验室,天津300071

出　　处：《波谱学杂志》2008年第2期211-216,共6页Chinese Journal of Magnetic Resonance

基　　金：国家自然科学基金重点项目(20134020);四川省教育厅重点科研项目(2003A086)资助

摘　　要：在HF/6-31G(d)水平上对8种N-(4′-甲基嘧啶)-N-取代基-2-硝基苯磺酰脲化合物I1-8进行全参数优化和振动分析,并在HF/6-31G(d)水平上所得的优化构型的基础上,用GIAO方法在B3LYP/6-31G(d)水平上计算了它们的核磁共振氢谱,计算结果与实验值较为吻合.In this paper, the geometric configurations of eight derivatives of N-（4＇-mehylpyrimidine）-N-substitute-2-nitro-benzenesulfonylurea were optimized by theoretical calculations. The structures of these compounds were optimized by the HF method at the level of 6-31G（d） and their 1H NMR spectra were predicted by the B3LYP method at the level of 6-31G（d）. It was shown that the results of theoretical calculation were consistent with the experimental results.

关 键 词：核磁共振氢谱 磺酰脲类 量子化学计算 B3LYP/6—31G(d) 

分 类 号：O482.53[理学—固体物理]