【摘要】 在混合密度泛函B3LYP理论下,用6-311++G基函数研究了醌的一系列同系物的电子结构、分子前线轨道能量及分子的静电势,并对分子的总能量、最高占据轨道能量及最低空轨道能量和各原子的电荷进行了分析.更多还原

【Abstract】 The electron structure,orbital energies and molecular electrostatic potentials of substituted quinones were performed by B3LYP density functional theory method using 6-311++G* basis set.The total energies,HOMO energies,LOMO energies and the charges of the marked atoms of all quinines have been analyzed.更多还原