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2009 Fiscal Year Final Research Report

Development of relativistic model core potentials for lanthanide elements and their applications to lanthanide complex chemistry

Research Project

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Project/Area Number 20850016
Research Category

Grant-in-Aid for Young Scientists (Start-up)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionOchanomizu University

Principal Investigator

MORI Hirotoshi  Ochanomizu University, お茶大アカデミック・プロダクション, 特任助教 (90501825)

Project Period (FY) 2008 – 2009
Keywords相対論的モデル内殻ポテンシャル / 燐光EL錯体 / GAMESS / 相対論的分子軌道理論
Research Abstract

相対論的モデル内殻ポテンシャル(MCP)法を基盤とした,解析的エネルギー二次微分計算プログラムの開発とその,ランタニド錯体への応用を行った。また,巨大分子理論との連携により,ランタニド水和化学の解明にも取り組んだ。

  • Research Products

    (26 results)

All 2010 2009 2008

All Journal Article (6 results) Presentation (20 results)

  • [Journal Article] Theoretical study of hydration models of trivalent rare-earth ions using model core potentials2010

    • Author(s)
      Fujiwara T., Mori H., Mochizuki Y., Tatewaki H., Miyoshi E.
    • Journal Title

      THEOCHEM 949

      Pages: 28-35

  • [Journal Article] CASSCF and CASPT2 Calculations for Lanthanide Trihalides LnX3 using Model Core Potentials2009

    • Author(s)
      Tsukamoto S, Mori H.,, Tatewaki H., Miyoshi E.
    • Journal Title

      Chem. Phys. Lett. 474

      Pages: 28-32

  • [Journal Article] evised Model Core Potentials for Third Row Transition Metal Atoms from Hf to Hg2009

    • Author(s)
      Mori H., Ueno-Noto K., Osanai Y., Noro T., Fujiwara T., Klobukowski M, Miyoshi E.
    • Journal Title

      Chem. Phys. Lett. 476

      Pages: 317-322

  • [Journal Article] Revised Model Core Potentials for First Row Transition Metal Atoms from Sc to Zn2008

    • Author(s)
      Osanai Y., Ma San Mon, Noro T, Mori H., Nakashima H, Klobukowski M, Miyoshi E.
    • Journal Title

      Chem. Phys. Lett. 452

      Pages: 210-214

  • [Journal Article] Experimental and Theoretical Approaches Toward Anion-responsive Tripode-Lanthanide Complexes: Mixed Donor Ligand Effects on Highly Coordinated Complexation and Luminescence Sensing Profiles2008

    • Author(s)
      Kataoka Y, Paul D., Miyake H., Yaita T., Miyoshi E., Mori H.,, Tsukamoto S., Tatewaki H., Shinoda S., Tsukube H.
    • Journal Title

      Chem. Eur. J. 14

      Pages: 5258-5266

  • [Journal Article] Revised Model Core Potentials for Second Row Transition Metal Atoms from Y to Cd2008

    • Author(s)
      Osanai Y., Soejima E., Noro T, Mori H.,, Mon M S, Klobukowski M, Miyoshi E.
    • Journal Title

      Chem. Phys. Lett. 463

      Pages: 230-234

  • [Presentation] Theoretical study of the C-F bond activation mediated by the lanthanide mono cations2010

    • Author(s)
      Mori H., Matsuda A.
    • Organizer
      化学反応討論会2010
    • Place of Presentation
      広島
    • Year and Date
      20100600
  • [Presentation] Relativistic density functional studies on the reactivity in the C-F bond activation of fluoromethane by lanthanide mono cations2010

    • Author(s)
      Matsuda A., Mori H.
    • Organizer
      化学反応討論会2010
    • Place of Presentation
      広島
    • Year and Date
      20100600
  • [Presentation] C-F結合を選択的に切断できるか?:相対論的分子軌道計算によるランタニド触媒反応機構解明2010

    • Author(s)
      森寛敏, 松田彩
    • Organizer
      日本化学会春期年会2010
    • Place of Presentation
      大阪
    • Year and Date
      20100300
  • [Presentation] モデル内殻ポテンシャル法による3価の希土類水和物に関する理論研究2010

    • Author(s)
      藤原崇幸, 森寛敏, 三好永作, 望月祐志
    • Organizer
      原子力学会春の年会2010
    • Place of Presentation
      水戸
    • Year and Date
      20100300
  • [Presentation] 『計算化学によるレアメタル抽出錯体設計の課題』エコマテリアル・フォーラム都市鉱山型新レアメタル抽出技術研究会2010

    • Author(s)
      森寛敏
    • Organizer
      第1回公開シンポジウム東京
    • Place of Presentation
      (依頼講演)
    • Year and Date
      20100300
  • [Presentation] ランタニド一価カチオンによるフッ化メチルC-F結合触媒的切断:相対論的量子化学計算による反応経路解析2010

    • Author(s)
      松田彩, 森寛敏
    • Organizer
      日本化学会春期年会2010
    • Place of Presentation
      大阪
    • Year and Date
      20100300
  • [Presentation] Ab initio Study of Lanthanide Fluorides Molecules by Means of Relativistic Model Core Potential2009

    • Author(s)
      Tsukamoto S., Mori H., Tatewaki H., Miyoshi E.
    • Organizer
      4th Asia-Pacific Conference on Theoretical & Computational Chemistry
    • Place of Presentation
      Port Dickson, Malaysia
    • Year and Date
      20091200
  • [Presentation] 相対論的モデル内殻ポテンシャルに基づく解析的エネルギー二次微分コードの開発とその応用2009

    • Author(s)
      森寛敏
    • Organizer
      分子科学討論会2009
    • Place of Presentation
      名古屋
    • Year and Date
      20090900
  • [Presentation] 三体補正を導入した三価ランタンイオン水和系のFMO-MDシミュレーション2009

    • Author(s)
      藤原崇幸, 森寛敏, 古明地勇人, 中野達也, 望月祐志, 三好永作
    • Organizer
      分子科学討論会2009
    • Place of Presentation
      名古屋
    • Year and Date
      20090900
  • [Presentation] Recent developments and applications of Relativistic Model Core Potentials for Heavy elements2009

    • Author(s)
      Mori H., Ueno-Noto K., Mon M.S., Tsukamoto S., Zeng T., Fujiwara T., Soejima E. Osanai Y., Noro T., Mariusz Klobukowski, Miyoshi E.
    • Organizer
      XIII th International Congress of Quantum Chemistry Satellite Meeting: Molecular Properties (MP 2009)
    • Place of Presentation
      Oslo, Norway
    • Year and Date
      20090600
  • [Presentation] Theoretical Thermo Chemistry of Transition Metal Complexes with Relativistic Model Core Potential2009

    • Author(s)
      Mori H., Zeng T., Klobukowski M
    • Organizer
      XIII th International Congress of Quantum Chemistry (ICQC 2009)
    • Place of Presentation
      Helsinki, Finland
    • Year and Date
      20090600
  • [Presentation] CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials2009

    • Author(s)
      Tsukamoto S., Mori H., Tatewaki H, Miyoshi E.
    • Organizer
      XIII th International Congress of Quantum Chemistry (ICQC 2009)
    • Place of Presentation
      Helsinki, Finland
    • Year and Date
      20090600
  • [Presentation] Theoretical study on hydrated structures of trivalent lanthanide ions using the model core potentials (MCPs)2009

    • Author(s)
      Fujiwara T., Miyoshi E., Mori H., Tatewaki H, Mochizuki Y.
    • Organizer
      XIII th International Congress of Quantum Chemistry (ICQC 2009)
    • Place of Presentation
      Helsinki, Finland
    • Year and Date
      20090600
  • [Presentation] 遷移金属錯体の化学熱力学に関する理論的研究:各種密度汎関数法と擬ポテンシャルの組み合わせに関するアセスメント2009

    • Author(s)
      森寛敏, Tao Zeng, 能登香, Mariusz Klobukowski
    • Organizer
      理論化学討論会2009
    • Place of Presentation
      東京
    • Year and Date
      20090600
  • [Presentation] 第三遷移金属原子に対するモデル内殻ポテンシャルの改良(21藤原崇幸, 三好永作, 森寛敏, Mariusz Klobukowski, 望月祐志『Model Core Potentialによる三価のランタニドイオンの水和構造についての理論研究』)2009

    • Author(s)
      能登香, 森寛敏, 長内有, 野呂武司, 藤原崇幸, Mariusz Klobukowski, 三好永作
    • Organizer
      理論化学討論会2009
    • Place of Presentation
      東京
    • Year and Date
      20090600
  • [Presentation] 『MCPによる高精度な重元素量子化学計算:エネルギー微分法の開発・応用例と大規模動力学計算を志向した最近の取り組み』エコマテリアル・フォーラム「最先端ナノ物性を最大限に活用した代替材料開発可能性の探求」2009

    • Author(s)
      森寛敏
    • Organizer
      第5回シンポジウム「計算科学を駆使した材料開発」2, つくば
    • Place of Presentation
      (依頼講演国内会議)
    • Year and Date
      20090200
  • [Presentation] Calculation of Enthalpies of Formation for Transition Metal Complexes: DFT/Core Potential Assessment Study2009

    • Author(s)
      Mori H., Zeng T., Klobukowski M.
    • Organizer
      The International Conference on Simulation and Dynamics for Nanoscale and Biological Systems, (Horiba International Conference)
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      20090100
  • [Presentation] Theoretical Study of first-row transition metal dimers using newly developed spdsMCP2008

    • Author(s)
      Mori H., Nakashima H., Miyoshi E.
    • Organizer
      World Association of Theoretical and Computational Chemistry (WATOC08)
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      20080900
  • [Presentation] Ab initio study for lanthanide trihalide by means of relativistic model core potential2008

    • Author(s)
      Tsukamoto S., Mori H., Tatewaki H., Miyoshi E.
    • Organizer
      World Association of Theoretical and Computational Chemistry (WATOC08)
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      20080900
  • [Presentation] Theoretical study on the hydrated structures of Y3+ and La3+ using model core potential2008

    • Author(s)
      Fujiwara T., Mori H., Tatewaki H, Miyoshi E.
    • Organizer
      World Association of Theoretical and Computational Chemistry (WATOC08)
    • Place of Presentation
      Sydney, Australia(国内会議(口頭発表))
    • Year and Date
      20080900

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Published: 2011-06-18   Modified: 2016-04-21  

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