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中文摘要：
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．
英文摘要：
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.
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