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应用量子化学MNDO程序及分子力学MMP2程序,确定了一些未知磺酰胺类常咯啉的分子力学参数。应用这些参数计算了几个晶体结构已知的磺酰胺类化合物,与真实结构比较,计算结果令人满意。由此说明确定的分子力学参数用于计算磺酰胺类化合物时的正确性和可行性。
Using molecular chemistry MNDO program and molecular mechanics MMP2 program to determine the molecular mechanics parameters of some unknown sulfonamides. Using these parameters, several sulfonamide compounds with known crystal structure were calculated and the results were satisfactory compared with the real structure. This shows that the determination of molecular mechanics parameters used to calculate the correctness and feasibility of sulfonamides.