2012 Fiscal Year Final Research Report
Design of novel nonlinear optical substances based on the controlling parameters of open-shell character, charge and spin states
| Project/Area Number |
21350011
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
NAKANO Masayoshi 大阪大学, 大学院・基礎工学研究科, 教授 (80252568)
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| Co-Investigator(Kenkyū-buntansha) |
KAMAD Kenji 独立行政法人産業技術総合研究所, 関西センター・ユビキタスエネルギー研究部門, 上級主任研究員 (90356816)
KUBO Takashi 大阪大学, 大学院・理学研究科, 教授 (60324745)
OHTA Koji 独立行政法人産業技術総合研究所, 関西センター・ユビキタスエネルギー研究部門, 光波制御デバイスグループ長 (20356637)
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| Co-Investigator(Renkei-kenkyūsha) |
KAMADA Kenji 独立行政法人産業技術総合研究所, 関西センター・ユビキタスエネルギー研究部門, 上級主任研究員 (90356816)
OHTA Koji 独立行政法人産業技術総合研究所, 関西センター・ユビキタスエネルギー研究部門, 光波制御デバイスグループ長 (20356637)
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| Project Period (FY) |
2009 – 2012
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| Keywords | 開殻系 / ジラジカル / 電場効果 / 非線形光学 / 密度汎関数法 / Ab initio MO法 / 遷移金属 / グラフェン |
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| Research Abstract |
The strong correlation between experimental and theoretical diradical characters (y) is observed for several real molecular systems. As a novel class of open-shell third-order nonlinear optical (NLO) molecules, we investigate
(1) polycyclic aromatic hydrocarbons including graphenes, and
(2) transition-metal-metal compounds in order to clarify the relationship between open-shell character and molecular structures as well as the effects of external field, donor/acceptor substituents and spin states on the NLO properties. In
(1), the relationship between the molecular architecture and open-shell character is clarified, and in
(2) the effects of atom species and dσ-dσ contributions to NLO properties are revealed. In collaboration with experimentalists, we measured the two photon absorption cross sections of zethrenes and confirmed our theoretical prediction.
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