【摘要】 采用AM1方法 ,对 1- (2 -羟基 - 3,5 -二氯苯亚甲基 ) - 4 -羟基氨基脲 (HDCBLHSC)分子进行了量子化学计算 ,给出了分子的几何构型和原子的净电荷、分子的静电势、键级、前沿分子轨道组成与能级、前沿轨道电子密度等参数 结果表明该分子的稳定构型呈平面状 ,具Cs对称性 ,分子中的O13、N1、N3及C9等原子很可能是它与酶RR发生作用时的活性位点更多还原

【Abstract】 The AM1 calculation was undertaken for 1-(2-Hydroxy-3,5-dichlorobenzylidene) -4-hydroxysemi-carbazide and the parameters of the geometry and electronic structure, including conformation , atomic net charge, electrostatic potential , bond orders , constituents of frontier molecular orbitals and their eigenvalues, atomic frontier electron densities etc, were obtained. It was found that the stabilized conformation of HDCBLHSC is a "plane-like" shape with Cs symmetry and the atoms , such as 13-position oxygen atom and 1,3-position nitrogen atoms as well as 9-position carbon atom etc, are possible reacting active-sites between HDCBLHSC and RR.更多还原