【摘要】 采用密度泛函(DFT)的方法对12个芳甲酰基脲类化合物进行了量子化学计算,随后讨论了影响化合物生物活性的可能因素.结果表明,芳环3,4,5号碳原子对HOMO轨道的贡献和芳环上3,4,5号碳原子的所带的电荷之和芳环与杂环间的二面角对化合物的活性影响最为重要.更多还原

【Abstract】 Twelve aroyl urea compounds have been studied using density functional theory method. Possi-ble factors that may account for the biological activities of these compounds were investigated. Calculation results reveal that the dihedrals formed by the aromatic ring and heterocyclic plane, contributions of carbon atoms labeled as 3, 4 and 5 in the aromatic ring to HOMO orbital, and the sum of net atomic charges born by these atoms may be significant to the biological activities of these compounds.更多还原