Abstract: 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.

Key words: ¹H NMR, sulfonylurea, quantum chemical calculation, B3LYP/6-31G(d)