Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University , Changchun 130023, P. R. China.
J Phys Chem A. 2012 Sep 13;116(36):9189-96. doi: 10.1021/jp306749a. Epub 2012 Sep 4.
By means of density functional theory, a hexanuclear sandwich complex [18]annulene-Li6-[18]annulene which consists of a central Li6 hexagon ring and large face-capping ligands, [18]annulene, is designed and investigated. The large interaction energy and HOMO-LUMO gap suggest that this novel charge-separated complex is highly stable and may be experimentally synthesized. In addition, the stability found in the [18]annulene-Li6-[18]annulene complex extends to multidecker sandwich clusters (Li6)n([18]annulene)n+1 (n = 2-3). The energy gain upon addition of a [18]annulene-Li6 unit to (Li6)n-1([18]annulene)n is pretty large (96.97-98.22 kcal/mol), indicating that even larger multideckers will also be very stable. Similar to ferrocene, such a hexanuclear sandwich complex could be considered as a versatile building block to find potential applications in different areas of chemistry, such as nanoscience and material science.
通过密度泛函理论，设计并研究了由中心 Li6 六元环和大的面封配体[18]轮烯组成的六核夹心配合物[18]轮烯-Li6-[18]轮烯。大的相互作用能和 HOMO-LUMO 能隙表明，这种新型的电荷分离配合物非常稳定，可能在实验上被合成。此外，在[18]轮烯-Li6-[18]轮烯配合物中发现的稳定性扩展到多夹心层（Li6）n（[18]轮烯）n+1（n = 2-3）。向（Li6）n-1（[18]轮烯）n 添加一个[18]轮烯-Li6 单元时获得的能量增益非常大（96.97-98.22 kcal/mol），表明更大的多夹心层也将非常稳定。与二茂铁类似，这种六核夹心配合物可以被视为多功能构建块，以在化学的不同领域（如纳米科学和材料科学）中找到潜在应用。
