Diradical character from the local spin analysis.

SUPPLEMENTARY INFORMATION Diradical character from the local spin analysis

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...

Onset of diradical character in small nanosized graphene patches.

A family of small graphene patches, i.e., rectangular polyaromatic hydrocarbons (PAHs), that have both zigzag and armchair edges is investigated to establish their ground state electronic structure. Broken symmetry density functional theory (DFT) and plane wave DFT were used to characterize the onset of diradical character via relative energies of open-shell and closed-shell singlet states. The...

Ca-Ca interaction in inverse sandwich Ca-C8H8-Ca.

The inverse sandwich Ca-C8H8-Ca is predicted to be an open-shell singlet state. Since the C8H8 ligand prevents the spin-up and spin-down electrons of different calcium atoms from forming Ca-Ca bonds, the spin-coupling electrons lead to a singlet diradical character. The metal-ligand interaction contributes to the stability of Ca-C8H8-Ca against dissociation and isomerization. For the coordinati...

Structural fluctuation governed dynamic diradical character in pentacene.

We unravel intriguing dynamical diradical behavior governed by structural fluctuation in pentacene using ab initio molecular dynamics simulation. In contrast to static equilibrium configuration of pentacene with a closed-shell ground state without diradical character, due to structural fluctuation, some of its dynamical snapshot configurations exhibit an open-shell broken-symmetry singlet groun...