我们用ADF2006程序在PBE/TZP水平优化超价碘烷·冠醚和正常价态碘分子·冠醚复合物的几何构型,并对它们的相互作用能进行能量分解。结果表明,超价碘烷·冠醚复合物很稳定,静电作用和轨道作用是使其稳定的作用因素,静电作用较强;正常价态碘分子·冠醚复合物不很稳定,使其稳定的因素也是静电作用和轨道作用,静电作用略强。本文还讨论了超价复合物稳定性的一些影响因素。 We use the ADF2006 program to optimize the geometries of the super-valencene crown ethers and the normal-valency iodine-crown-ether complexes at the PBE / TZP level and to energetically disrupt their interactions. The results show that the super-valencene-crown ether complex is very stable, electrostatic interaction and orbital effect are the factors that make it stable, and the electrostatic interaction is strong. The normal valence iodine molecule / crown ether complex is not very stable and stable The factors are also static and orbital effects, electrostatic effect slightly stronger. This article also discusses some of the factors that affect the stability of the supervalent complex.