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Theoretical Design of Endohedral Metallofullerene Derivatives for Applying Molecular Devices

Research Project

Project/Area Number 21750008
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionUniversity 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
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2009: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Keywords理論化学 / 分子構造 / 電子状態 / フラーレン / 金属内包フラーレン
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.

Report

(3 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • Research Products

    (41 results)

All 2011 2010 2009 Other

All Journal Article (24 results) (of which Peer Reviewed: 24 results) Presentation (14 results) Remarks (3 results)

  • [Journal Article] Sc_2C_2@C_<80> Rather than Sc_2@C_<82> : Templated Formation of Unexpected C_<2v>(5)-C_<80> and Temperature-Dependent Dynamic Motion of Internal Sc_2C_2 Cluster2011

    • Author(s)
      Hiroki Kurihara
    • Journal Title

      Journal of the American Chemical Society

      Volume: 133 Pages: 2382-2385

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis and Charge-Transfer Chemistry of La_2@I_h-C_<80>/Sc_3N@I_h-C_<80>-Zinc Porphyrin Conjugates : Impact of Endohedral Cluster2011

    • Author(s)
      Lai Feng
    • Journal Title

      Journal of the American Chemical Society

      Volume: (in press)

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Regioselective Bis-functionalization of Endohedral Dimetallofullerene, La_2@C_<80> : Extremal La-La Distance2011

    • Author(s)
      Midori O.Ishitsuka
    • Journal Title

      Journal of the American Chemical Society

      Volume: (in press)

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dimetallofullerene La_2@I_h-C_<80> with Silirane2010

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Photochemical Addition of C_<60> with Siliranes : Synthesis and Characterization of Carbosilylated and Hydrosilylated C_<60> Derivatives2010

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Molecular Ce_2@I_h-C_<80> Switchs Unprecedented Oxidative Pathway in Photoinduced Charge Transfer Reactivity2010

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Yb@C_<2n>(n=40, 41, 42) : New Fullerene Allotropes with Unexplored Electrochemical Properties2010

    • Author(s)
      Xing Lu, Zdenek Slanina, Takeshi Akasaka, Takahiro Tsuchiya, Naomi Mizorogi, Shigeru Nagase
    • Journal Title

      J.Am.Chem.Soc. 132

      Pages: 5896-5905

    • Related Report
      2010 Final Research Report
    • 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 Junction2010

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Regioselective Exohedral Functionalization of La@C_<82> and its 1,2,3,4,5-Pentamethylcyclopentadiene and Adamantylidene Adducts2010

    • 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

    • Related Report
      2010 Final Research Report
    • 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 Benzynes2010

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Molecular Ce_2@I_h-C_<80> Switchs Unprecedented Oxidative Pathway in Photoinduced Charge Transfer Reactivity2010

    • Author(s)
      Dirk M.Guldi
    • Journal Title

      Journal of the American Chemical Society

      Volume: 132 Pages: 9078-9086

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photochemical Addition of C_<60> with Siliranes : Synthesis and Characterization of Carbosilylated and Hydrosilylated C_<60> Derivatives2010

    • Author(s)
      Junko Nagatsuka
    • Journal Title

      Journal of the American Chemical Society

      Volume: 132 Pages: 12106-12120

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Thermal Carbosilylation of Endohedral Dimetallofullerene La_2@I_h-C_<80> with Silirane2010

    • Author(s)
      Michio Yamada
    • Journal Title

      Journal of the American Chemical Society

      Volume: 132 Pages: 17953-17960

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Regioselective Exohedral Functionalization of La@C_<82> and its 1,2,3,4,5-pentaethylcyclopentadiene and Adamantyliden Adducts2010

    • Author(s)
      Yutaka Maeda
    • Journal Title

      Chemistry-A European Journal 16

      Pages: 2193-2197

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Yb@C_<2n>(n=40,41,42): New Fullerene Allotropes with Unexplored Electrochemical Properties2010

    • Author(s)
      Xing Lu
    • Journal Title

      Journal of the American Chemical Society (in press)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Location of the Yttrium Atom in Y@C_<82> and Its Influence on the Reactivity of Cage Carbons2009

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Missing Metallofullerene with C_<80> Cage2009

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Anisotropic Magnetic Behavior of Anionic Ce@C_<82> Carbene Adducts2009

    • 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

    • Related Report
      2010 Final Research Report
    • 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 Position2009

    • 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

    • Related Report
      2010 Final Research Report
    • 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 Cage2009

    • Author(s)
      Michio Yamada, Naomi Mizorogi, Takahiro Tsuchiya, Takeshi Akasaka, Shigeru Nagase
    • Journal Title

      Chem.Eur.J. 15

      Pages: 9486-9493

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effective and Convenient Separation Method for D_<2d>-C_<84>(84:23) using Diels-Alder Reaction2009

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Methane in an Open-Cage [60] Fullerene2009

    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis and Characterization of the D_<5h> Isomer of Endohedral Dimetallofullerene Ce2_@C_<80> : Two-Dimensional Circular of Encapsulated Metal Atoms Inside a Fullerene Cage2009

    • Author(s)
      Michio Yamada
    • Journal Title

      Chemistry-A European Journal 15

      Pages: 9486-9493

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Two Regioisomers of Endohedral Pyrrolidinodimetallofullerene M_2@I_h-C_<80>(CH_2)_2NTrt(M=La and Ce, Trt=trityl): Control of the Metal Positions by Addition Positions2009

    • Author(s)
      Michio Yamada
    • Journal Title

      Chemistry-A European Journal 15

      Pages: 10533-10542

    • Related Report
      2009 Annual Research Report
    • 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
    • Related Report
      2010 Final Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [Presentation] Structures and Electronic Properties of Scandium Carbide Endohedral Metallofullerenes2011

    • Author(s)
      溝呂木直美
    • 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
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical Study of Endohedral Structures and Electronic Properties of Scandium Carbide Endohedral Metallofullerenes2010

    • Author(s)
      MIZOROGI, Naomi、AKASAKA, Takashi、NAGASE, Shigeru
    • Organizer
      PacifiChem2010
    • Place of Presentation
      Honolulu、USA
    • Year and Date
      2010-12-17
    • Related Report
      2010 Final Research Report
  • [Presentation] Theoretical Study of Endohedral Structures and Electronic Properties of Scandium Carbide Endohedral Metallofullerenes2010

    • Author(s)
      Naomi Mizorogi
    • Organizer
      PacifiChem2010
    • Place of Presentation
      Honolulu, Hawaii
    • Year and Date
      2010-12-17
    • Related Report
      2010 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [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
    • Organizer
      日本化学会第4回関東支部大会
    • Place of Presentation
      筑波大学
    • Year and Date
      2010-08-30
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical Study of Scandium Carbide Endohedral Metallofullerenes2010

    • Author(s)
      MIZOROGI, Naomi、AKASAKA, Takashi、NAGASE, Shigeru
    • Organizer
      217th ECS Meeting
    • Place of Presentation
      Vancouver、Canada
    • Year and Date
      2010-04-27
    • Related Report
      2010 Final Research Report
  • [Presentation] Theoretical Study of Scandium Carbide Endohedral Metallofullerenes2010

    • Author(s)
      Naomi Mizorogi
    • Organizer
      217th ECS Meeting
    • Place of Presentation
      Vancouver, Canada
    • Year and Date
      2010-04-27
    • Related Report
      2010 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [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
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] 金属カーバイド内包フラーレンのSc_2C_@2C_<80>構造決定2009

    • Author(s)
      栗原広樹
    • 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
    • Related Report
      2009 Annual Research Report
  • [Presentation] 金属内包フラーレンのシラシクロプロパンによる化学修飾2009

    • Author(s)
      美野輪まり
    • 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
    • Related Report
      2009 Annual Research Report
  • [Remarks] ホームページ等

    • URL

      http://www.tara.tsukuba.ac.jp/~akasaka-lab/

    • Related Report
      2010 Final Research Report
  • [Remarks]

    • URL

      http://www.tara.tsukuba.ac.jp/~akasaka-lab/

    • Related Report
      2010 Annual Research Report
  • [Remarks]

    • URL

      http://www.tara.tsukuba.ac.jp/~akasaka-lab/

    • Related Report
      2009 Annual Research Report

URL: 

Published: 2009-04-01   Modified: 2016-04-21  

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