Theoretical study on optical spectra of open-shell singlet condensed-ring conjugated molecular systems
| Project/Area Number |
24750017
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
KISHI Ryohei 大阪大学, 基礎工学研究科, 助教 (90452408)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2013: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Keywords | 開殻性 / 光学スペクトル / 縮環共役分子 / 理論計算 / 電子状態 / 非線形光学 / 開殻分子系 / 非線形光学効果 / 量子化学計算 / 二光子吸収 / 励起状態 / 多環式芳香族炭化水素 / ジラジカル / キノイダルオリゴチオフェン / 多参照計算 / 多環芳香族炭化水素 / スペクトル |
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| Outline of Final Research Achievements |
We have developed the calculation and analysis methods for clarifying the relationship between the electronic structures and (non)linear optical spectra of open-shell singlet condensed-ring conjugated molecular systems. We have developed the ab initio MO quantum master equation dynamics method for the calculation and analysis of dynamics second-order nonlinear optical response properties, and applied the method in order to clarify the structure-property relationship for substituent effects and frequency dispersions of the SHG spectra of pi-conjugated systems. We have also performed the multi-reference perturbation theory based calculations in order to examine the one and two photon absorption properties of open-shell singlet condensed-ring conjugated molecular systems by comparing the computational results with the experiments. We also considered the open-shell quinoidal oligothiophenes, as well as the localized diradicals, and clarified the structure-NLO property relationships.
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Report
(4 results)
Research Products
(97 results)
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[Journal Article] Diradical Character and Nonlinear Optical Properties of Buckyferrocenes: Focusing the Use of Suitably Modified Fullerene Fragments2015
Author(s)
M. SHABBIR, S. Ito, M. Nakano, R. Kishi, K. Yoneda, Y. Kitagawa, M. Shkir, A. Irfan, A. R Chaudhry, S. AlFaify, A. Kalam, A. G. Al-Sehemi
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Journal Title
Phys. Chem. Chem. Phys.
Volume: 17
Issue: 8
Pages: 5805-5816
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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[Journal Article] Impact of Diradical Character on Two-Photon Absorption : Bis(acridine) Dimers Synthesized from an Allenic Precursor2013
Author(s)
Kenji Kamada, Shin-ichi Fuku-en. Shu Minamide, Koji Ohta, Ryohei Kishi, Masayoshi Nakano, Hiroyuki Matsuzaki, Hiroshi Okamoto, Hiroyuki Higashikawa, Katsuya Inoue, Satoshi Kojima, Yohsuke Yamamoto
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Journal Title
Journal of the American Chemical Society
Volume: 135(1)
Issue: 1
Pages: 232-241
DOI
Related Report
Peer Reviewed
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[Presentation] Theoretical Study on the Diradical Characters and Optical Response Properties of Open-Shell Chemical Species Involving Cyclopentane-1,3-Diradical Structures2014
Author(s)
Ryohei Kishi, Yusuke Murata, Michika Saito, Kotaro Fukuda, Hiroshi Matsui, Shota Takamuku, Manabu Abe, Masayoshi Nakano
Organizer
ISRIUM 2014
Place of Presentation
ASTER PLAZA, Hiroshima, Japan
Year and Date
2014-04-01 – 2014-04-06
Related Report
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[Presentation] Theoretical study on absorption properties of nitroxide diradicals2014
Author(s)
Ryota Nakamura, Yasuteru Shigeta, Katsuki Okuno, Ryohei Kishi, Shuichi Suzuki, Masatoshi Kozaki, Keiji Okada, Miki Hasegawa, Masayoshi Nakano
Organizer
The 54th Sanibel Symposium
Place of Presentation
The King and Prince Golf & Beach Resort on St. Simons Island, Georgia, USA
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