Suguru Ohta

TL;DR: This Letter theoretically shows that the third-order NLO properties are drastically enhanced in symmetric open-shell diradical systems with intermediate Diradical character and further reveals that this enhancement is associated with the ferromagnetic and antiferromagnetic interactions.

TL;DR: The static second hyperpolarizabilities (γ) of polycyclic hydrocarbons involving phenalenyl radical units, IDPL and PDPL, are calculated by the hybrid density functional theory (DFT), BHandHLYP, method as mentioned in this paper.

TL;DR: The second hyperpolarizabilities of bisimidazole- and bistriazoles-benzene compounds have been calculated at different levels of approximation to unravel the effects of diradical character as well as of charge and spin multiplicity.

TL;DR: This work confirms that open-shell singlet conjugated molecules with intermediate diradical characters constitute a new class of third-order nonlinear optical systems, whose gamma values can be controlled by the Diradical character in addition to the conjugation length.