Synthetic organic spin chemistry for structurally well-defined open-shell graphene fragments.

Theoretical Study of the Effects of Electron Density Distribution in Frontier Orbitals with Open- Shell Graphene Fragments

Open-shell fragments of graphene have attracted increased attention in recent years because oftheir unique spin carrier property. Through the experimental efforts, these neutral π-radicals could bestabilized by steric protection or delocalized π-conjugated system, such as the phenalenyl-basedmolecules. Here, we use zero sum rule to extend the molecular size and investigate their...

Synthesis of structurally well-defined and liquid-phase-processable graphene nanoribbons.

The properties of graphene nanoribbons (GNRs) make them good candidates for next-generation electronic materials. Whereas 'top-down' methods, such as the lithographical patterning of graphene and the unzipping of carbon nanotubes, give mixtures of different GNRs, structurally well-defined GNRs can be made using a 'bottom-up' organic synthesis approach through solution-mediated or surface-assist...

Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments.

The buckyferrocenes, synthesized through face-to-face fusion of ferrocene and fullerene fragments (C60Me10), are expected to enjoy the rich scientific heritage of ferrocene and fullerene with an extensively large π-conjugation network between the two Fe atoms [Y. Matsuo, K. Tahara and E. Nakamura, J. Am. Chem. Soc., 2006, 128, 7154]. However, the addition of pentamethyl groups at each end of th...

Explicitly correlated quantum chemistry methods for high-spin open-shell molecules

Open-Shell Benzenoid Polycyclic Hydrocarbons

Graphene has been found to be an attractive material since its discovery in 2004 and has drawn enormous interest among researchers owing to its intrinsic electronic and magnetic properties. An indefinitely large graphene sheet, if cut along the two edge directions, can generate two distinct, well-defined small graphene nanoribbons (GNRs), which may be classified into “zigzag” edge (1, transpoly...