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.
出处
《波谱学杂志》
CAS
CSCD
北大核心
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
