互连式硼烷neo-B20H182-同分异构体的构型稳定性研究

富硼化合物的构型稳定性研究对其应用具有重要作用,通过设计9个独立的neo-B20H182-同分异构体,应用密度泛函方法G96PW91方法,结合SHC基组,对其几何结构进行优化,获得总能和电子性质,区分了它们的稳定性差异,并与分子前沿轨道能差得到的稳定性结论一致。其中(ae1,e1a)-C2h、(e12,e22)-D2、(e12,e2a)-C1、(a2,e2)-C2v和(e12,e22)-C2h等5个同分异构体稳定性相当,均属稳定分子构型;(e12,e1e2)-C1和(e12,ae1)-C1稳定性相当,为较稳定的同分异构体;(e12,e12)-C2h和(e12,e12)-C2v的总能和互连能都与前7个相差很大,属不稳定的同分异构体。论文还就影响互连键强度和分子稳定性的因素进行了讨论。

The investigation on isomeric configuration stability of interlinking boranes neo-B20H182-

The investigations on the configurations stabilities of enriched borides are important to their applications.By designing 9 isolated isomers of neo-B20H182-and optimizing geometries with density functional method at G96PW91/SHC level,the structures were obtained and the stabilities were successfully discriminated with the total energy.The stabilities consequences are consistent with those concluded by the energy gap between frontier orbitals.(ae1,e1a)-C2h,(e12,e22)-D2,(e12,e2a)-C1,(a2,e2)-C2v and(e12,e22)-C2h are the stable isomers.(e12,e1e2)-C1 and(e12,ae1)-C1 are the relatively less stable isomers.Comparing with aforementioned 7 isomers,(e12,e12)-C2h and(e12,e12)-C2v are the instable isomers due to the highest total energy and interconnecting energy.The spatial resistances and repulsions between two B10H9 units,which influence on the strength of interlinking bonds and the molecular stabilities,have been discussed in the paper.