| 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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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥19,760,000 (Direct Cost: ¥15,200,000、Indirect Cost: ¥4,560,000)
Fiscal Year 2012: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2011: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2010: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2009: ¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
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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 / 超分極率 / フェナレニル / Ab initio法 |
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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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