Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals

M. Nakano; H. Fukui; H. Nagai; T. Minami; R. Kishi; H. Takahashi

doi:10.1016/j.synthmet.2009.07.035

Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals

M. Nakano, H. Fukui, H. Nagai, T. Minami, R. Kishi, H. Takahashi

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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.

Original language	English
Pages (from-to)	2413-2415
Number of pages	3
Journal	Synthetic Metals
Volume	159
Issue number	21-22
DOIs	https://doi.org/10.1016/j.synthmet.2009.07.035
Publication status	Published - 2009 Nov
Externally published	Yes

Keywords

Hyperpolarizability
Nonlinear optics
Open-shell system
Radical
Spin multiplicity

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.synthmet.2009.07.035

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@article{d772ac3a7b644abf83713a9881dc4595,

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 BV",

number = "21-22",

}

TY - JOUR

T1 - Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals

AU - Nakano, M.

AU - Fukui, H.

AU - Nagai, H.

AU - Minami, T.

AU - Kishi, R.

AU - Takahashi, H.

N1 - 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.

PY - 2009/11

Y1 - 2009/11

N2 - 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.

AB - 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.

KW - Hyperpolarizability

KW - Nonlinear optics

KW - Open-shell system

KW - Radical

KW - Spin multiplicity

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U2 - 10.1016/j.synthmet.2009.07.035

DO - 10.1016/j.synthmet.2009.07.035

M3 - Article

AN - SCOPUS:71649110547

SN - 0379-6779

VL - 159

SP - 2413

EP - 2415

JO - Synthetic Metals

JF - Synthetic Metals

IS - 21-22

ER -

Third-order nonlinear optical properties of open-shell singlet molecular aggregates composed of diphenalenyl diradicals

Abstract

Keywords

ASJC Scopus subject areas

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