@article{f5d529fcd7ae4252bb9adc8f8993921a,
title = "Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals",
abstract = "The longitudinal static second hyperpolarizabilities (γ) of one-dimensional open-shell singlet diphenalenyl radical clusters (up to trimer) are investigated using the spin-unrestricted hybrid density functional theory, UBHandHLYP, method. The longitudinal γ values per monomer for these clusters are found to significantly increase with increasing the number of monomers: the increase ratio [γ/n(n-mer)/γ(monomer)] is 2.0 (dimer) and 3.1 (trimer). The significant enhancement is predicted to be caused by the field-induced intermolecular virtual charge transfer between the both-end-phenalenyl rings, originating in the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.",
keywords = "Hyperpolarizability, Nonlinear optics, Open-shell system, Radical, Spin multiplicity",
author = "M. Nakano and H. Fukui and H. Nagai and T. Minami and R. Kishi and H. Takahashi",
note = "Funding Information: This work is supported by Grant-in-Aid for Scientific Research (Nos. 20655003 and 21350011) from Japan Society for the Promotion of Science (JSPS), Grant-in-Aid for Scientific Research on Priority Areas (No. 18066010) from the Ministry of Education, Science, Sports and Culture of Japan.",
year = "2009",
month = nov,
doi = "10.1016/j.synthmet.2009.07.035",
language = "English",
volume = "159",
pages = "2413--2415",
journal = "Synthetic Metals",
issn = "0379-6779",
publisher = "Elsevier B.V.",
number = "21-22",
}