Theoretical Calculation of ~1H NMR Spectra of Sulfonylurea Herbicides

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.