Theoretical Design of Endohedral Metallofullerene Derivatives for Applying Molecular Devices

2010 Fiscal Year Final Research Report

• Project/Area Number: 21750008
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: University of Tsukuba
• Principal Investigator: MIZOROGI Naomi University of Tsukuba, 大学院・数理物質科学研究科, 準研究員 (60462199)
• Project Period (FY): 2009 – 2010
• Keywords: 理論化学 / 分子構造 / 電子状態

Research Abstract

Endohedral metallofullerenes are very attractive because of its unique electronic properties. Chemical modification is helpful to design nano carbon molecules having the novel function. Firstly, I revealed that the charge density and local strain of the fullerene cage are useful indices to decide the addition position of the substituent. To functionalize the endohedral metallofullerene, the novel electron donor-acceptor conjugate consisted of endohedral metallofullerene and zinc porphyrin was theoretically designed and its properties were investigated. This conjugate was predicted to induce the intramolecular charge separation by photoexcitation.

Research Products

• [Journal Article] Dimetallofullerene La_2@I_h-C_<80> with Silirane (2010)
  • Author(s): Michio Yamada, Mari Minowa, Satoru Sato, Masahiro Kako, Zdenek Slanina, Naomi Mizorogi, Takahiro Tsuchiya, Yutaka Maeda, Shigeru Nagase, Takeshi Akasaka
  • Journal Title: J.Am.Chem.Soc. 132 Pages: 17953-17960
  • Peer Reviewed
• [Journal Article] Photochemical Addition of C_<60> with Siliranes : Synthesis and Characterization of Carbosilylated and Hydrosilylated C_<60> Derivatives (2010)
  • Author(s): Junko Nagatsuka, Sachie Sugitani, Masahiro Kako, Tsukasa Nakahodo, Naomi Mizorogi, Midori O.Ishitsuka, Yutaka Maeda, Takahiro Tsuchiya, Takeshi Akasaka, Xingfa Gao, Shigeru Nagase
  • Journal Title: J.Am.Chem.Soc. 132 Pages: 12106-12120
  • Peer Reviewed
• [Journal Article] A Molecular Ce_2@I_h-C_<80> Switchs Unprecedented Oxidative Pathway in Photoinduced Charge Transfer Reactivity (2010)
  • Author(s): Dirk M. Guldi, Lai Feng, Shankara Gayathri Radhakrishnan, Hidefumi Nikawa, Michio Yamada, Naomi Mizorogi, Takahiro Tsuchiya, Takeshi Akasaka, Shigeru Nagase, M.Angeles Herranz, Nazario Martin
  • Journal Title: J.Am.Chem.Soc. 132 Pages: 9078-9086
  • Peer Reviewed
• [Journal Article] Yb@C_<2n>(n=40, 41, 42) : New Fullerene Allotropes with Unexplored Electrochemical Properties (2010)
  • Author(s): Xing Lu, Zdenek Slanina, Takeshi Akasaka, Takahiro Tsuchiya, Naomi Mizorogi, Shigeru Nagase
  • Journal Title: J.Am.Chem.Soc. 132 Pages: 5896-5905
  • Peer Reviewed
• [Journal Article] Dichlorophenyl Derivatives of La@C_<3v>(7)-C_<82> : Endohedral Metal Induced Localization of Pyramidalization and Spin on a Triple-Hexagon Junction (2010)
  • Author(s): Takeshi Akasaka, Xing Lu, Hidenori Kuga, Hidefumi Nikawa, Naomi Mizorogi, Zdenek Slanina, Takahiro Tsuchiya, Kenji Yoza, Shigeru Nagase
  • Journal Title: Angew.Chem.Int.Ed. 49 Pages: 1-6
  • Peer Reviewed
• [Journal Article] Regioselective Exohedral Functionalization of La@C_<82> and its 1,2,3,4,5-Pentamethylcyclopentadiene and Adamantylidene Adducts (2010)
  • Author(s): Yutaka Maeda, Satoru Sato, Koji Inada, Hidefumi Nikawa, Michio Yamada, Naomi Mizorogi, Tadashi Hasegawa, Takahiro Tsuchiya, Takeshi Akasaka, Tatsuhisa Kato, Zdenek Slanina, Shigeru Nagase
  • Journal Title: Chem.Eur.J. 16 Pages: 2193-2197
  • Peer Reviewed
• [Journal Article] Nitrated Benzyne Derivatives of La@C_<82> : Addition of NO_2 and Its Positional Directing Effect on the Subsequent Addition of Benzynes (2010)
  • Author(s): Xing Lu, Hidefumi Nikawa, Takahiro Tsuchiya, Takeshi Akasaka, Makoto Toki, Hiroshi Sawa, Naomi Mizorogi, Shigeru Nagase
  • Journal Title: Angew.Chem.Int.Ed. 49 Pages: 594-597
  • Peer Reviewed
• [Journal Article] Location of the Yttrium Atom in Y@C_<82> and Its Influence on the Reactivity of Cage Carbons (2009)
  • Author(s): Xing Lu, Hidefumi Nikawa, Lai Feng, Takahiro Tsuchiya, Yutaka Maeda, Takeshi Akasaka, Naomi Mizorogi, Zdenek Slanina, Shigeru Nagase
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 12066-12067
  • Peer Reviewed
• [Journal Article] Missing Metallofullerene with C_<80> Cage (2009)
  • Author(s): Hidefumi Nikawa, Tomoya Yamada, Baopeng Cao, Naomi Mizorogi, Zdenek Slanina, Takahiro Tsuchiya, Takeshi Akasaka, Kenji Yoza, Shigeru Nagase
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 10950-1954
  • Peer Reviewed
• [Journal Article] Anisotropic Magnetic Behavior of Anionic Ce@C_<82> Carbene Adducts (2009)
  • Author(s): Yuta Takano, Motoki Aoyagi, Michio Yamada, Hidefumi Nikawa, Zdenek Slanina, Naomi Mizorogi, Midori O.Ishitsuka, Takahiro Tsuchiya, Yutaka Maeda, Takeshi Akasaka, Tatsuhisa Kato, Shigeru Nagase
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 9340-9346
  • Peer Reviewed
• [Journal Article] Two Regioisomers of Endohedral Pyrrolidinodimetallofullerenes M_2@I_h-C_<80> (CH_2)_2NTrt (M=La, Ce; Trt=trityl) : Control of Metal Atom Positions by Addition Position (2009)
  • Author(s): Michio Yamada, Mayuko Okamura, Satoru Sato, Chika I.Someya, Naomi Mizorogi, Takahiro Tsuchiya, Takeshi Akasaka, Tatsuhisa Kato, Shigeru Nagase
  • Journal Title: Chem.Eur.J. 15 Pages: 10533-10542
  • Peer Reviewed
• [Journal Article] Synthesis and Characterization of the D_<5h> Isomer of the Endohedral Dimetallofullerene Ce_2@C_<80> : Two-Dimensional Circulation of Encapsulated Metal Atoms Inside a Fullerene Cage (2009)
  • Author(s): Michio Yamada, Naomi Mizorogi, Takahiro Tsuchiya, Takeshi Akasaka, Shigeru Nagase
  • Journal Title: Chem.Eur.J. 15 Pages: 9486-9493
  • Peer Reviewed
• [Journal Article] Effective and Convenient Separation Method for D_<2d>-C_<84>(84:23) using Diels-Alder Reaction (2009)
  • Author(s): Makoto Hachiya, Hidefumi Nikawa, Satoru Sato, Naomi Mizorogi, Yutaka Maeda, Takahiro Tsuchiya, Takeshi Akasaka, Shigeru Nagase
  • Journal Title: ITE-IBA Lett 2 Pages: 41-45
  • Peer Reviewed
• [Journal Article] Methane in an Open-Cage [60] Fullerene (2009)
  • Author(s): Keith E.Whitener, Jr., R.James Cross, Martin Saunders, Sho-ichi Iwamatsu, Shizuaki Murata, Naomi Mizorogi, Shigeru Nagase
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 6338-6339
  • Peer Reviewed
• [Presentation] 亜鉛(II)ポルフィリン-金属内包フラーレン連結分子の合成と光物性:内包クラスターの影響 (2011)
  • Author(s): Lai Feng、Shankara Gayathri Radhakrishnan、溝呂木直美, Zdenek Slanina、二川秀史、土屋敬広、赤阪健、永瀬茂、Nazario Martin, Dirk M.Guldi
  • Organizer: 第40回記念フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: 名城大学
  • Year and Date: 2011-03-09
• [Presentation] スカンジウムカーバイド内包フラーレンの構造と電子的特性 (2011)
  • Author(s): 溝呂木直美、赤阪健、永瀬茂
  • Organizer: 第40回記念フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: 名城大学
  • Year and Date: 2011-03-08
• [Presentation] Theoretical Study of Endohedral Structures and Electronic Properties of Scandium Carbide Endohedral Metallofullerenes (2010)
  • Author(s): MIZOROGI, Naomi、AKASAKA, Takashi、NAGASE, Shigeru
  • Organizer: PacifiChem2010
  • Place of Presentation: Honolulu、USA
  • Year and Date: 2010-12-17
• [Presentation] スカンジウムカーバイド内包フラーレンの構造と電子的特性 (2010)
  • Author(s): 溝呂木直美、赤阪健、永瀬茂
  • Organizer: 日本化学会第4回関東支部大会(2010)
  • Place of Presentation: 筑波大学
  • Year and Date: 2010-08-30
• [Presentation] Theoretical Study of Scandium Carbide Endohedral Metallofullerenes (2010)
  • Author(s): MIZOROGI, Naomi、AKASAKA, Takashi、NAGASE, Shigeru
  • Organizer: 217th ECS Meeting
  • Place of Presentation: Vancouver、Canada
  • Year and Date: 2010-04-27
• [Presentation] 異なる置換基による金属内包フラーレン誘導体の位置選択的化学修飾 (2009)
  • Author(s): 佐藤悟、前田優、稲田浩二、二川秀史、山田道夫、溝呂木直美、長谷川正、土屋敬広、赤阪健、加藤立久、SLANINA, Zdenek、永瀬茂
  • Organizer: 第20回基礎有機化学討論会
  • Place of Presentation: 群馬大学
  • Year and Date: 2009-09-28
• [Presentation] 金属カーバイド内包フラーレンSc_2C_2@C_<80>の構造決定 (2009)
  • Author(s): 栗原広樹、山崎裕子、二川秀史、溝呂木直美、土屋敬広、永瀬茂、赤阪健
  • Organizer: 第37回フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: つくば国際会議場
  • Year and Date: 2009-09-02
• [Presentation] 金属内包フラーレンの位置選択的な二段階修飾 (2009)
  • Author(s): 佐藤悟、前田優、稲田浩司、二川秀史、山田道夫、溝呂木直美、長谷川正、土屋敬広、赤阪健、加藤立久、SLANINA, Zdenek、永瀬茂
  • Organizer: 第37回フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: つくば国際会議場
  • Year and Date: 2009-09-02
• [Remarks] ホームページ等
  • URL: http://www.tara.tsukuba.ac.jp/~akasaka-lab/