Theoretical studies on a series of phenanthroline-bridging polyamine were carried out using the Density Functional Theory (DFT)at B3LYP/6-31G level to obtain optimized equilibrium structure.
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- 运用密度泛函理论(DFT)在B3LYP/6-31G水平上,对4个邻菲罗林桥联多胺进行几何构型的全优化。