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

• Project/Area Number: 20850016
• Research Category: Grant-in-Aid for Young Scientists (Start-up)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Ochanomizu 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
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥2,873,000 (Direct Cost: ¥2,210,000、Indirect Cost: ¥663,000); Fiscal Year 2009: ¥1,248,000 (Direct Cost: ¥960,000、Indirect Cost: ¥288,000); Fiscal Year 2008: ¥1,625,000 (Direct Cost: ¥1,250,000、Indirect Cost: ¥375,000)
• 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

• [Journal Article] Theoretical study of hydration models of trivalent rare-earth ions using model core potentials (2010)
  • Author(s): Fujiwara T., Mori H., Mochizuki Y., Tatewaki H., Miyoshi E.
  • Journal Title: THEOCHEM 949 Pages: 28-35
  • NAID: 130007038369
• [Journal Article] Fragment-Molecular Orbital based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion (2010)
  • Author(s): Fujiwara T., Mochizuki Y., Komeiji Y., Okiyama Y., Mori H., Miyoshi E.
  • Journal Title: Chem.Phys.Lett. 490 Pages: 41-45
  • Peer Reviewed
• [Journal Article] CASSCF and CASPT2 Calculations for Lanthanide Trihalides LnX3 using Model Core Potentials (2009)
  • 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 Hg (2009)
  • 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 Third Row Transition Metal Atoms from Hf to Hg (2009)
  • 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
  • Peer Reviewed
• [Journal Article] Revised Model Core Potentials for First Row Transition Metal Atoms from Sc to Zn (2008)
  • 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 Profiles (2008)
  • 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 Cd (2008)
  • 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
• [Journal Article] Revised Model Core Potentials for Second Row Transition Metal Atoms from Y to Cd (2008)
  • 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
  • Peer Reviewed
• [Journal Article] Revised Model Core Potentials for First Row TransitionMetal Atoms from Sc to Zn (2008)
  • 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
  • Peer Reviewed
• [Journal Article] CASSCF and CASPT2 Calculations for Lanthanide Trihalides LnX_3 using Model Core Potentials
  • Author(s): Tsukamoto S, Mori H., Tatewaki H., Miyoshi E.
  • Journal Title: Chem. Phys. Lett. (印刷中)
  • Peer Reviewed
• [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: 近畿大学
  • Year and Date: 2010-03-27
• [Presentation] Theoretical study of the C-F bond activation mediated by the lanthanide mono cations (2010)
  • Author(s): Mori H., Matsuda A.
  • Organizer: 化学反応討論会2010
  • Place of Presentation: 広島
• [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
• [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
• [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)
• [Presentation] Relativistic density functional studies on the reactivity in the C-F bond activation of fluoromethane by lanthanide mono cations (2010)
  • Author(s): Matsuda A., Mori H.
  • Organizer: 化学反応討論会2010
  • Place of Presentation: 広島
• [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
• [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: 名古屋大学
  • Year and Date: 2009-09-22
• [Presentation] Recent developments and applications of Relativistic Model Core Potentials for Heavy elements (2009)
  • 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
• [Presentation] Ab initio Study of Lanthanide Fluorides Molecules by Means of Relativistic Model Core Potential (2009)
  • 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
• [Presentation] Theoretical Thermo Chemistry of Transition Metal Complexes with Relativistic Model Core Potential (2009)
  • Author(s): Mori H., Zeng T., Klobukowski M
  • Organizer: XIII th International Congress of Quantum Chemistry (ICQC 2009)
  • Place of Presentation: Helsinki, Finland
• [Presentation] CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials (2009)
  • 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
• [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
• [Presentation] Calculation of Enthalpies of Formation for Transition Metal Complexes: DFT/Core Potential Assessment Study (2009)
  • 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
• [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
• [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)
• [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
• [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
• [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
• [Presentation] Theoretical Study of first-row transition metal dimers using newly developed spdsMCP (2008)
  • Author(s): Mori H., Nakashima H., Miyoshi E.
  • Organizer: World Association of Theoretical and Computational Chemistry (WATOC08)
  • Place of Presentation: Sydney, Australia
• [Presentation] Ab initio study for lanthanide trihalide by means of relativistic model core potential (2008)
  • Author(s): Tsukamoto S., Mori H., Tatewaki H., Miyoshi E.
  • Organizer: World Association of Theoretical and Computational Chemistry (WATOC08)
  • Place of Presentation: Sydney, Australia
• [Presentation] Theoretical study on the hydrated structures of Y3+ and La3+ using model core potential (2008)
  • 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))