Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li6)n(Annulene)n+1 (n = 1–3)
journal contributionposted on 13.09.2012, 00:00 by Shu-Jian Wang, Ying Li, Di Wu, Yin-Feng Wang, Zhi-Ru Li
By means of density functional theory, a hexanuclear sandwich complex annulene-Li6-annulene which consists of a central Li6 hexagon ring and large face-capping ligands, 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 annulene-Li6-annulene complex extends to multidecker sandwich clusters (Li6)n(annulene)n+1 (n = 2–3). The energy gain upon addition of a annulene-Li6 unit to (Li6)n−1(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.