Aromaticity enhancement of cyclopentadiene in piperidine derivatives: a DFT study on combination of the anomeric effect and Schleyer hyperconjugative aromaticity

Abstract

Schleyer introduced hyperconjugative aromaticity and antiaromaticity in 5-substituted cyclopentadienes. In this study, the cyclopentadiene hyperconjugative aromaticity on anomeric carbon of piperidine derivatives were computationally investigated through structural, electronic, energetic and...

Superatomic Aromaticity in Cyclic Superatomic Molecules: Ligand-Protected Penta-Icosahedral [M@Au11]5 (M = Au, Pt) Clusters

“…As the first stable large-scale ring-like gold nanocluster, a ligand-protected [Au 60 Se 2 (Ph 3 P) 10 (SeR) 15 ] + was reported by the Zhu group, where its Au 60 core is formed by five vertex-sharing Au 13 icosahedra in the cyclic way. As we know, cyclic structures wildly exist in atomic molecules, where neighboring atoms interact through diverse delocalized or localized chemical bonds. − Accordingly, we wonder if similar bonding patterns also exist in cyclic superatomic molecules. Density functional theory (DFT) calculations reveal that the Au 60 core with 40 valence electrons (40e) is a cyclic superatom network (SAN), which is composed of five 8e closed-shell superatoms through nonbond interactions.…”