開殻超分子系の非線形光学効果の外部静電場印加効果の理論研究

2016 Fiscal Year Annual Research Report

• Project Area: pi-System Figuration: Control of Electron and Structural Dynamism for Innovative Functions
• Project/Area Number: 15H00999
• Research Institution: Osaka University
• Principal Investigator: 中野 雅由 大阪大学, 基礎工学研究科, 教授 (80252568)
• Project Period (FY): 2015-04-01 – 2017-03-31
• Keywords: 開殻分子 / 非線形光学スイッチ / 電場印加 / 開殻超分子 / 分子集合系 / 量子化学計算

Outline of Annual Research Achievements

本年度は、前年度に構築した非対称開殻系の理論に基づく実在系の設計をおこなった。非対称性を付与するにはドナー・アクセプター置換基の導入や静電場引加が考えられるが、これらの非対称性に対する第二超分極率γの変化は正負の変化をするため、大きなγの値を得るためには非対称性や開殻性のチューニングが必要である。そこで、開殻性を有するチチバビン炭化水素のC原子をNやB原子に置換した非対称モデルにおいて、非対称性－開殻性－γの相関を高精度量子化学計算により検討した。系の両端のC原子をそれぞれN, B原子に置換したものは電荷移動（CT）性が大きく閉殻系となったが、これに電場を引加することでCT性を弱めることで、以前に検討した非対称2サイトモデルの結果と同じγの大きさや符号の変化が見られた。これより以前の理論モデルの結果の妥当性が実証された。これはまた、開殻領域に加え、閉殻領域においても非対称性を制御することでさらなるγの増大が得られる可能性を示唆しており、これまでの中間開殻性に加えて新たなγの増大設計指針が得られた。また、班内／班間の共同研究においては、（1）反芳香族分子及び積層系の開殻性、環電流、非線形光学効果（忍久保）、（2）湾曲分子系の開殻性と非線形光学効果（櫻井）を引き続き推進した。以上の結果、2年間の研究を通して、非対称開殻系に基づく新しい非線形光学スイッチの原理と設計指針の構築に成功した。さらに本研究で得られた中間イオン性に基づく新しいNLO分子の設計原理は、これまでの部に分子探索の範囲を拡張すると期待され、それに基づく新規機能物質の研究の萌芽となると考えられる。

Research Progress Status

28年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

28年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] Namur Univ(ベルギー)
  • Country Name: BELGIUM
  • Counterpart Institution: Namur Univ
• [Int'l Joint Research] National University of Singapore(シンガポール)
  • Country Name: SINGAPORE
  • Counterpart Institution: National University of Singapore
• [Int'l Joint Research] Univ. of Malaga(スペイン)
  • Country Name: SPAIN
  • Counterpart Institution: Univ. of Malaga
• [Int'l Joint Research] Oregon Univ.(米国)
  • Country Name: U.S.A.
  • Counterpart Institution: Oregon Univ.
• [Int'l Joint Research] King Khalid Univ.(サウジアラビア)
  • Country Name: SAUDI ARABIA
  • Counterpart Institution: King Khalid Univ.
• [Journal Article] Open-Shell-Character-Based Molecular Design Principles: Applications to Nonlinear Optics and Singlet Fission (2017)
  • Author(s): M. Nakano
  • Journal Title: Chem. Rec. Volume: 17 Pages: 27-62
  • DOI: 10.1002/tcr.201600094
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Tuning nonlinear optical properties by diradical and charge transfer characters of Chichibabin's hydrocarbon derivatives (2017)
  • Author(s): K. Fukuda, Y. Suzuki, H. Matsui, T. Nagami, Y. Kitagawa, B. Champagne, K. Kamada, Y. Yamamoto, M. Nakano
  • Journal Title: ChemPhysChem Volume: 18 Pages: 142-148
  • DOI: 10.1002/cphc.201601226
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems (2017)
  • Author(s): M. Nakano, K. Fukuda, S. Ito, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, B. Champagne
  • Journal Title: J. Phys. Chem. A Volume: 121 Pages: 861-873
  • DOI: 10.1021/acs.jpca.6b11647
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Fluoreno[2,3-b]fluorene vs. Indeno[2,1-b]fluorene: Unusual Relationship between the Number of pi Electrons and Excitation Energy in meta-Quinodimethane Type Singlet Diradicaloids (2017)
  • Author(s): H. Miyoshi, M. Miki, S. Hirano, A. Shimizu, R. Kishi, K. Fukuda, D. Shiomi, K. Sato, T. Takui, I. Hisaki, M. Nakano, Y. Tobe
  • Journal Title: J. Org. Chem. Volume: 82 Pages: 1380-1388
  • DOI: 10.1021/acs.joc.6b02500
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Impact of diradical/ionic character on third-order nonlinear optical property in asymmetric phenalenyl dimers (2017)
  • Author(s): K. Fukuda, N. Matsushita, Y. Minamida, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, M. Nakano
  • Journal Title: ChemistrySelect Volume: 2 Pages: 2084-2087
  • DOI: 10.1002/slct.201700092
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical Investigation of Curved π-Conjugated Fullerene Flakes: Open-Shell Character, Aromaticity, and Third-Order Nonlinear Optical Property (2017)
  • Author(s): Kotaro Fukuda, Jun-ya Fujiyoshi, Yuka Minamida, Takanori Nagami, Hiroshi Matsui, Soichi Ito, Ryohei Kishi, Yasutaka Kitagawa, Masayoshi Nakano, Benoit Champagne
  • Journal Title: J. Phys. Org. Chem. Volume: 30 Pages: 1099-1395
  • DOI: 10.1002/poc.3581
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Theoretical Study on Quasi-One-Dimensional Open-Shell Singlet Ladder Oligomers: Multi-Radical Nature, Aromaticity and Second Hyperpolarizability (2017)
  • Author(s): K. Fukuda, J. Fujiyoshi, H. Matsui, T. Nagami, S. Takamuku, Y. Kitagawa, B. Champagne, M. Nakano
  • Journal Title: Org. Chem. Front. Volume: 印刷中 Pages: 印刷中
  • DOI: 10.1039/C7QO00108H
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Diindeno-fusion of an anthracene as a design strategy for stable organic biradicals (2016)
  • Author(s): Gabriel E. Rudebusch, Jose L. Zafra, Kjell Jorner, Kotaro Fukuda, Jonathan L. Marshall, Iratxe Arrechea-Marcos, Guzman L. Espejo, Rocio Ponce Ortiz, Carlos J. Gomez-Garcia, Lev N. Zakharov, Masayoshi Nakano, Henrik Ottosson, Juan Casado and Michael M. Haley
  • Journal Title: Nat. Chem. Volume: 8 Pages: 753-759
  • DOI: 10.1038/nchem.2518
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds (2016)
  • Author(s): S. Takamuku, Y. Kitagawa, T. Nagami, J. Fujiyoshi, B. Champagne, M. Nakano
  • Journal Title: J. Phys. Chem. A Volume: 120 Pages: 6838-6845
  • DOI: 10.1021/acs.jpca.6b05711
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] A Biradical Balancing Act: Redox Amphoterism in a Diindenoanthracene Derivative Results from Quinoidal Acceptor and Aromatic Donor Motifs (2016)
  • Author(s): G. E. Rudebusch, J. L. Zafra, M. Pena-Alvarez, G. L. Espejo, S. N. Spisak, K. Fukuda, Z. Wei, M. Nakano, M. A. Petrukhina, J. Casado, M. M. Haley
  • Journal Title: J. Am. Chem. Soc. Volume: 138 Pages: 12648-12654
  • DOI: 10.1021/jacs.6b07882
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] The Role of Singlet Diradical Character in Carbon Nanomaterials: a Novel Hot Spot for Efficient Nonlinear Optical Materials (2016)
  • Author(s): S. Muhammad, M. Nakano, A. G. Al-Sehemi, Y. Kitagawa, A. Irfan, A. R. Chaudhry, R. Kishi, S. Ito, K. Yoneda, K. Fukuda
  • Journal Title: Nanoscale Volume: 8 Pages: 17998-18020
  • DOI: 10.1039/c6nr06097h
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Theoretical Study on the Spin State and Open-Shell Character Dependences of the Second Hyperpolarizability in Hydrogen Chain Models (2016)
  • Author(s): H. Matsui, M. Nakano, B. Champagne
  • Journal Title: Phys. Rev. A Volume: 94 Pages: 042515-1-7
  • DOI: 10.1103/PhysRevA.94.042515
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Theoretical Study on the Second Hyperpolarizailities of One-Dimensional Systems Composed of Carbon and Silicon π-Structures (2016)
  • Author(s): H. Matsui, T. Nagami, S. Takamuku, S. Ito, Y. Kitagawa, M. Nakano
  • Journal Title: Molecules Volume: 21 Pages: 1540-1-8
  • DOI: 10.3390/molecules21111540
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Presentation] Theoretical study on the effect of applying external static electric field on nonlinear optical properties of π-stacking radical multimers (2017)
  • Author(s): MATSUI, Hiroshi; WATANABE, Koki; NAGAMI, Takanori; TAKAMUKU, Shota; KITAGAWA, Yasutaka; NAKANO, Masayoshi
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應大学 日吉キャンパス（神奈川県・横浜市）
  • Year and Date: 2017-03-16 – 2017-03-19
• [Presentation] 炭素架橋オリゴパラフェニレンビニレン(COPV)の開殻性と三次非線形光学物性の理論研究 (2017)
  • Author(s): 西垣 佑亮・松井 啓史・辻 勇人・中野 雅由
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應大学 日吉キャンパス（神奈川県・横浜市）
  • Year and Date: 2017-03-16 – 2017-03-19
• [Presentation] 芳香族／反芳香族ポルフィリンの開殻性と第二超分極率についての理論研究 (2017)
  • Author(s): 藤吉 純也・福田 幸太郎・永海 貴識・吉田 拓矢・忍久保 洋・北河 康隆・中野 雅由
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應大学 日吉キャンパス（神奈川県・横浜市）
  • Year and Date: 2017-03-16 – 2017-03-19
• [Presentation] Theoretical Study on Singlet Fission in Pancake-Bonded Phenalenyl Radical Aggregates (2017)
  • Author(s): ITO, Soichi; NAGAMI, Takanori; KUBO, Takashi; NAKANO, Masayoshi
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應大学 日吉キャンパス（神奈川県・横浜市）
  • Year and Date: 2017-03-16 – 2017-03-19
• [Presentation] 酸化グラフェン上の未酸化領域における電子状態と三次非線形光学物性に関する理論研究 (2017)
  • Author(s): 米田 京平・松井 啓史・永海 貴識・高椋 章太・北河 康隆・中野 雅由
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應大学 日吉キャンパス（神奈川県・横浜市）
  • Year and Date: 2017-03-16 – 2017-03-19
• [Presentation] Through-Space Interactions between Radical Electrons in Helical Molecules (2017)
  • Author(s): ○TAKAMUKU, Shota; NAKANO, Masayoshi; KERTESZ, Miklos
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應大学 日吉キャンパス（神奈川県・横浜市）
  • Year and Date: 2017-03-16 – 2017-03-19
• [Presentation] 炭素架橋オリゴパラフェニレンビニレン(COPV)の三次非線形光学物性の理論研究 (2017)
  • Author(s): 西垣佑亮、松井 啓史、辻 勇人、中野 雅由
  • Organizer: 第14回京都大学福井謙一記念研究センターシンポジウム
  • Place of Presentation: 福井謙一記念研究センター（京都府・京都市）
  • Year and Date: 2017-01-27 – 2017-01-27
• [Presentation] 開殻性を持つ反芳香族ポルフィリンの光学物性に関する理論研究 (2017)
  • Author(s): 藤吉 純也、福田 幸太郎、永海 貴識、吉田 拓矢、忍久保 洋、中野 雅由
  • Organizer: 第14回京都大学福井謙一記念研究センターシンポジウム
  • Place of Presentation: 福井謙一記念研究センター（京都府・京都市）
  • Year and Date: 2017-01-27 – 2017-01-27
• [Presentation] Third-order nonlinear optical properties in alkali metal inverse sandwich complexes (2017)
  • Author(s): Shota Takamuku, Yasutaka Kitagawa, Hiroshi Matsui, Masayoshi Nakano
  • Organizer: The 10th International Conference on Computational Physics (ICCP10)
  • Place of Presentation: Holiday Inn Macao Cotai Central（Macau, China）
  • Year and Date: 2017-01-16 – 2017-01-20
  • Int'l Joint Research / Invited
• [Presentation] Effect of static electric field application on nonlinear optical properties of 1,2,3,5-dithiadiazolyl π-radical aggregates (2017)
  • Author(s): Hiroshi Matsui, Naoyuki Matsushita, Takanori Nagami, Masayoshi Nakano
  • Organizer: The 10th International Conference on Computational Physics (ICCP10)
  • Place of Presentation: Holiday Inn Macao Cotai Central（Macau, China）
  • Year and Date: 2017-01-16 – 2017-01-20
  • Int'l Joint Research / Invited
• [Presentation] Vibronic coupling density analysis in terrylene toward efficient singlet fission (2017)
  • Author(s): Takanori Nagami, Soichi Ito, Takashi Kubo, Masayoshi Nakano
  • Organizer: The 10th International Conference on Computational Physics (ICCP10)
  • Place of Presentation: Holiday Inn Macao Cotai Central（Macau, China）
  • Year and Date: 2017-01-16 – 2017-01-20
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Design of Open-Shell Nonlinear Optical Molecular Systems (2017)
  • Author(s): Masayoshi Nakano, Ryohei Kishi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Shota Takamuku, Takanori Nagami, Yuka Minamida, Naoyuki Matsushita, Jun-ya Fujiyoshi, Kyohei Yoneda, Yasutaka Kitagawa, Marc de Wergifosse, Benoit Champagne
  • Organizer: The 10th International Conference on Computational Physics (ICCP10)
  • Place of Presentation: Holiday Inn Macao Cotai Central（Macau, China）
  • Year and Date: 2017-01-16 – 2017-01-20
  • Int'l Joint Research / Invited
• [Presentation] 開殻性に基づく光機能物質設計 (2016)
  • Author(s): 中野雅由
  • Organizer: 第268回分子工学コロキウム
  • Place of Presentation: 京都大学 桂キャンパス（京都府・京都市）
  • Year and Date: 2016-11-02 – 2016-11-02
  • Invited
• [Presentation] Quantum Design for Optoelectric Functional Molecular Systems (2016)
  • Author(s): M. Nakano, R. Kishi, K. Fukuda, S. Ito, H. Matsui, S. Takamuku, T. Nagami, Y. Minamida, N. Matsushita, K. Yoneda, Y. Kitagawa
  • Organizer: Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
  • Place of Presentation: Fukui Institute for Fundamental Chemistry, Kyoto University（京都府・京都市）
  • Year and Date: 2016-10-26 – 2016-10-28
  • Int'l Joint Research / Invited
• [Presentation] Second Hyperpolarizability of One-Dimensional π-Conjugated Systems Involving Si=Si Double Bonds (2016)
  • Author(s): H. Matsui, Y. Kitagawa, M. Nakano
  • Organizer: Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
  • Place of Presentation: Fukui Institute for Fundamental Chemistry, Kyoto University（京都府・京都市）
  • Year and Date: 2016-10-26 – 2016-10-28
  • Int'l Joint Research
• [Presentation] 開殻分子集合系の非線形光学物性に対する静電場印加効果の理論研究 (2016)
  • Author(s): 中野雅由、松井啓史、松下尚之、福田幸太郎、永海貴識
  • Organizer: 新学術領域「π造形科学」第３回公開シンポジウム
  • Place of Presentation: 東北大学 さくらホール（宮城県・仙台市）
  • Year and Date: 2016-10-20 – 2016-10-21
• [Presentation] Si-Si二重結合を含む一次元π共役系の第二超分極率の理論研究 (2016)
  • Author(s): 松井啓史、松下尚之、福田幸太郎、伊藤聡一、永海貴識、中野雅由
  • Organizer: 新学術領域「π造形科学」第３回公開シンポジウム
  • Place of Presentation: 東北大学 さくらホール（宮城県・仙台市）
  • Year and Date: 2016-10-20 – 2016-10-21
• [Presentation] 一次元開殻分子集合系における開殻因子と三次非線形光学物性の理論的研究 (2016)
  • Author(s): 米田京平、吉田航、松井啓史、松下尚之、永海貴識、中野雅由
  • Organizer: 第１０回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（兵庫県・神戸市）
  • Year and Date: 2016-09-13 – 2016-09-15
• [Presentation] 非対称フェナレニル二量体が持つ第二超分極率の分子間距離依存性に関する理論研究 (2016)
  • Author(s): 福田 幸太郎、南田 有加、松井 啓史、高椋 章太、永海 貴識、中野 雅由
  • Organizer: 第１０回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（兵庫県・神戸市）
  • Year and Date: 2016-09-13 – 2016-09-15
• [Presentation] 開殻性を持つ架橋型ジフェナレニル化合物の構造-NLO特性相関に関する理論的研究 (2016)
  • Author(s): 南田 有加、福田 幸太郎、松井 啓史、高椋 章太、永海 貴識、中野 雅由
  • Organizer: 第１０回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（兵庫県・神戸市）
  • Year and Date: 2016-09-13 – 2016-09-15
• [Presentation] πラジカル二量体の非線形光学物性に対する静電場印加効果の理論研究 (2016)
  • Author(s): 松井啓史，松下尚之，福田幸太郎，南田有加，永海貴識，中野雅由
  • Organizer: 第１０回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（兵庫県・神戸市）
  • Year and Date: 2016-09-13 – 2016-09-15
• [Presentation] 開殻性を持つシクロパラフェニレンの電子構造と非線形光学特性に関する理論研究 (2016)
  • Author(s): 松下尚之、松井啓史、高椋章太、永海貴識、岸亮平、茅原栄一、山子茂、中野雅由
  • Organizer: 第１０回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（兵庫県・神戸市）
  • Year and Date: 2016-09-13 – 2016-09-15
• [Presentation] 芳香族および反芳香族ポルフィリンの開殻性とNLO物性に関する理論的研究 (2016)
  • Author(s): 藤吉 純也、福田 幸太郎、永海 貴識、吉田 拓矢、忍久保 洋、中野 雅由
  • Organizer: 第１０回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（兵庫県・神戸市）
  • Year and Date: 2016-09-13 – 2016-09-15
• [Presentation] Theoretical Study on the Diradical Characters and Nonlinear Optical Properties of Metal - Carbon Bonds (2016)
  • Author(s): Shota Takamuku, Takanori Nagami, Jun-ya Fujiyoshi, Yasutaka Kitagawa, Ryohei Kishi, Masayoshi Nakano
  • Organizer: 27th International Conference of Organometallic Chemsitry (ICOMC2016)
  • Place of Presentation: Melbourne Convention and Exhibition Centre（Melbourne, Australia）
  • Year and Date: 2016-07-17 – 2016-07-22
  • Int'l Joint Research
• [Presentation] Theoretical Study on Fullerene Nanoflakes as Curved Open-Shell π-Conjugated NLO Systems (2016)
  • Author(s): Kotaro Fukuda, Jun-ya Fujiyoshi, Takanori Nagami, Ryohei Kishi, Masayoshi Nakano
  • Organizer: The International Conference on Science and Technology of Synthetic Metals in 2016(ICSM2016)
  • Place of Presentation: Guangzhou Baiyun International Convention Center（広州市・中国）
  • Year and Date: 2016-06-26 – 2016-07-01
  • Int'l Joint Research
• [Presentation] Theoretical Study on Open-Shell Nature and σ-/π-Conjugation Effects on the Third-Order Nonlinear Optical Properties of One-Dimensional Si Chains (2016)
  • Author(s): Hiroshi Matsui, Kotaro Fukuda, Soichi Ito, Takanori Nagami, Masayoshi Nakano
  • Organizer: The International Conference on Science and Technology of Synthetic Metals in 2016(ICSM2016)
  • Place of Presentation: Guangzhou Baiyun International Convention Center（広州市・中国）
  • Year and Date: 2016-06-26 – 2016-07-01
  • Int'l Joint Research
• [Presentation] Theoretical Study on Open-Shell Organic Nonlinear Optical Systems: From Open-Shell Molecules to Open-Shell Aggregates (2016)
  • Author(s): Masayoshi Nakano, Ryohei Kishi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Shota Takamuku, Takanori Nagami, Yuka Minamida, Jun-ya Fujiyoshi, Kyohei Yoneda, Yasutaka Kitagawa, and Benoit Champagne
  • Organizer: The International Conference on Science and Technology of Synthetic Metals in 2016(ICSM2016)
  • Place of Presentation: Guangzhou Baiyun International Convention Center（広州市・中国）
  • Year and Date: 2016-06-26 – 2016-07-01
  • Int'l Joint Research
• [Presentation] Theoretical Investigation of Spatial Correlation between Open-Shell Singlet Nature and Anisotropy of Induced Current Density of Linear Conjugated Fused-Ring Molecules (2016)
  • Author(s): Jun-ya Fujiyoshi, Kotaro Fukuda, Takanori Nagami, Masayoshi Nakano
  • Organizer: 1st International Symposium on Photosynergetics, Grant-in-Aid for Scientific Research on Innovative Areas (2014-2018), MEXT, Japan
  • Place of Presentation: Osaka Univ.（大阪府・豊中市）
  • Year and Date: 2016-06-02 – 2016-06-04
  • Int'l Joint Research
• [Presentation] Relationship between Two-Photon Absorption and Open-Shell Character in Phenalenyl Radical Dimers (2016)
  • Author(s): Naoyuki Matsushita, Hiroshi Matsui, Kotaro Fukuda, Ryohei Kishi, Masayoshi Nakano
  • Organizer: 1st International Symposium on Photosynergetics, Grant-in-Aid for Scientific Research on Innovative Areas (2014-2018), MEXT, Japan
  • Place of Presentation: Osaka Univ.（大阪府・豊中市）
  • Year and Date: 2016-06-02 – 2016-06-04
  • Int'l Joint Research
• [Presentation] 遷移金属－炭素間結合における三次非線形光学特性についての理論研究 (2016)
  • Author(s): 高椋 章太、永海 貴識、藤吉 純也、北河 康隆、中野 雅由
  • Organizer: 第１９回理論化学討論会
  • Place of Presentation: 早稲田大学 西早稲田キャンパス（東京都・新宿区）
  • Year and Date: 2016-05-23 – 2016-05-25
• [Presentation] 一次元シリコン鎖の三次非線形光学物性に対するジラジカル性およびσ/π 共役の効果 (2016)
  • Author(s): 松井 啓史、伊藤 聡一、永海 貴識、藤吉 純也、岸 亮平、中野 雅由
  • Organizer: 第１９回理論化学討論会
  • Place of Presentation: 早稲田大学 西早稲田キャンパス（東京都・新宿区）
  • Year and Date: 2016-05-23 – 2016-05-25
• [Presentation] 直線状縮環共役炭化水素系が持つ開殻性と磁気遮蔽テンソルの鎖長依存性についての理論研究 (2016)
  • Author(s): 福田 幸太郎、藤吉 純也、永海 貴識、岸 亮平、北河 康隆、中野 雅由
  • Organizer: 第１９回理論化学討論会
  • Place of Presentation: 早稲田大学 西早稲田キャンパス（東京都・新宿区）
  • Year and Date: 2016-05-23 – 2016-05-25
• [Presentation] Spatial correlation between open-shell nature and magnetic shielding tensor of polyacenes and dicyclopenta-fused acenes (2016)
  • Author(s): Kotaro Fukuda, Jun-ya Fujiyoshi, Takanori Nagami, Ryohei Kishi, Yasutaka Kitagawa, Masayoshi Nakano
  • Organizer: Workshop on New π-Electronic Systems: Theory and Experiments
  • Place of Presentation: Sigma Hall, Toyonaka Campus, Osaka University（大阪府・豊中市）
  • Year and Date: 2016-04-25 – 2016-04-25
  • Int'l Joint Research
• [Presentation] Electronic Coupling Design in Intramolecular Singlet Fission (2016)
  • Author(s): Soichi Ito, Takanori Nagami, Takashi Kubo, Masayoshi Nakano
  • Organizer: Workshop on New π-Electronic Systems: Theory and Experiments
  • Place of Presentation: Sigma Hall, Toyonaka Campus, Osaka University（大阪府・豊中市）
  • Year and Date: 2016-04-25 – 2016-04-25
  • Int'l Joint Research
• [Presentation] Theoretical Study on Open-Shell Singlet Nature and Third-Order Nonlinear Optical Properties of One-Dimensional π-Stacked Thiazyl Radical Aggregates (2016)
  • Author(s): Hiroshi Matsui
  • Organizer: Workshop on New π-Electronic Systems: Theory and Experiments
  • Place of Presentation: Sigma Hall, Toyonaka Campus, Osaka University（大阪府・豊中市）
  • Year and Date: 2016-04-25 – 2016-04-25
  • Int'l Joint Research
• [Presentation] Open-Shell Character Based Design for Nonlinear Optical Molecular Systems (2016)
  • Author(s): Masayoshi Nakano
  • Organizer: The 70th Fujihara Seminar, “International Symposium on New Development of Physical Organic Chemistry: Construction of Chemical Principles Determining Structures, Reactions, and Properties”
  • Place of Presentation: The LUIGANS Spa & Resort（福岡県・福岡市）
  • Year and Date: 2016-04-17 – 2016-04-21
  • Int'l Joint Research / Invited
• [Presentation] Theoretical Design of Open-Shell π-Conjugated Molecular Systems for Nonlinear Optics (2016)
  • Author(s): Masayoshi Nakano, Ryohei Kishi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Shota Takamuku, Takanori Nagami, Jun-ya Fujiyoshi, Yasutaka Kitagawa
  • Organizer: 2nd International Symposium on π-System Figuration
  • Place of Presentation: Community Center Urawa（埼玉県・さいたま市）
  • Year and Date: 2016-04-14 – 2016-04-15
  • Int'l Joint Research
• [Presentation] Theoretical investigation of open-shell nature and magnetic shielding tensor of polyacene and dicyclopenta-fused acene (2016)
  • Author(s): Kotaro Fukuda, Jun-ya Fujiyoshi, Masayoshi Nakano
  • Organizer: 2nd International Symposium on π-System Figuration
  • Place of Presentation: Community Center Urawa（埼玉県・さいたま市）
  • Year and Date: 2016-04-14 – 2016-04-15
  • Int'l Joint Research
• [Remarks] 量子化学工学グループ（中野研究室）HP
  • URL: http://www.cheng.es.osaka-u.ac.jp/nakano/labtopics/1105.html