d電子複合系の理論化学 : 新しい高精度大規模計算法による微視的理解と予測

2014 Fiscal Year Annual Research Report

• Project/Area Number: 22000009
• Research Institution: Kyoto University
• Principal Investigator: 榊 茂好 京都大学, 福井謙一記念研究センター, 研究員 (20094013)
• Co-Investigator(Kenkyū-buntansha): 永瀬 茂 京都大学, 福井謙一記念研究センター, 研究員 (30134901) ; 江原 正博 京都大学, 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 教授 (80260149) ; 中尾 嘉秀 九州産業大学, 工学部, 准教授 (40362462)
• Project Period (FY): 2010-04-21 – 2015-03-31
• Keywords: 電子状態理論 / 計算化学 / d電子 / 遷移金属化合物 / 複合電子系 / 高周期典型元素 / 触媒反応 / 分子物性

Outline of Annual Research Achievements

本研究で開発した分子性結晶内電子状態計算法を用いて、金属錯体の結晶内異性化反応過程を検討し、気相中と結晶内との反応の違いを明らかにした。溶媒効果を高精度に取り込む3D-RISM-SCF法を多参照電子状態計算法であるGMC-QDPT法と組み合わせ、混合原子価錯体の局在、非局在電子状態や吸収スペクトルへの溶媒和の重要性などを解明した。多参照電子状態計算法により、理論研究が困難な多核錯体である逆サンドイッチ窒素二核錯体のスピン状態とd電子数、d占有軌道との関連を解明し、また、二核Mo錯体による触媒的ベンゼン合成の反応機構を解明した。これまでにない不安定な原子価状態を持つ中間体、例えば、Ni(I)錯体による芳香族ハロゲン化物の二酸化炭素によるカルボキシル化反応について、触媒サイクルと反応機構を解明し、異常原子価錯体の特異な電子状態と反応性の関連を解明した。金属錯体にルイス酸のような第3成分が共存すると反応性が大きく向上する例が最近実験分野で報告されているが、詳細は不明であった。Ni錯体やCo錯体と典型金属塩の共存によりσ結合活性化や挿入反応が促進され、二酸化炭素固定化触媒サイクルや脱CN[4+2]シクロ付加反応の触媒メカニズムの解明に成功した。5配位のゲルマニウム間に明確な共有結合をもつ安定な化合物を初めて合成して, 結合特性と特異な反応を明らかにし、シクロペンタジエニル環にルテニウムイオンが二層および三層にサンドイッチされたルテノセンのシクロペンタジエニル環の一つをスタンノール環で置換した化合物の構造特性と電子特性、遷移金属原子と典型元素を同時に内包したフラーレンの特性を明らかにした。金・パラジウム合金クラスターにおけるC-Cl結合活性化について、遺伝的アルゴリズムとDFT計算を用いて解析し、多くの安定な構造とスピン状態が反応に関与する可能性を示した。

Research Products

• [Journal Article] Reasons Two Nonstrained C-C σ-Bonds Can Be Easily Cleaved in Decyanative [4+2] Cy-cloaddition Catalyzed by Nickel(0)/Lewis Acid Systems. Theoretical Insight (2015)
  • Author(s): Wei Guan, Shigeyoshi Sakaki, Takuya Kurahashi, and Seijiro Matsubara
  • Journal Title: ACS Cat Volume: 5 Pages: 1-10
  • DOI: 10.1021/cs501653s
  • Peer Reviewed
• [Journal Article] Proton Induced Generation of rNHC Ru Complex (2015)
  • Author(s): T. Fukushima, R. Fukuda, K. Kobayashi, G.F. Caramori, G. Frenking, M. Ehara
  • Journal Title: Chem. Eur. J. Volume: 21 Pages: 106-110
  • DOI: 10.1002/chem.201404932
  • Peer Reviewed
• [Journal Article] Transition States of the 3MLCT to 3MC Conversion in Ru(bpy)2 (phen derivative)2+Complexes (2015)
  • Author(s): Naokazu Yoshikawa, Shinichi Yamabe, Shigeyoshi Sakaki, Nobuko Kanehisa, Tsuyoshi Inoue, and Hiroshi Takashima
  • Journal Title: Journal of Molecular Structure Volume: 1094 Pages: 98-108
  • DOI: 10.1016/j.molstruc.2015.04.011
  • Peer Reviewed
• [Journal Article] Interconversion among Dianionic, Anionic, and Neutral Compounds Bearing a Bond between Two Pentacoordinated Germanium Atoms (2015)
  • Author(s): N. Kano, S. Tsukada, Y. Shibata, T. Kawashima, H. Sato, J.-D. Guo, and S. Nagase
  • Journal Title: Organometallics Volume: 34 Pages: 56-62
  • DOI: 10.1021/om500814g
  • Peer Reviewed
• [Journal Article] Hiding and Recovering Electrons in a Dimetallic Endohedral Fullerene : Air-Stable Products from Radical Additions (2015)
  • Author(s): M. Yamada, H. Kurihara, M. Suzuki, M. Saito, Z. Slanina, F. Uhlik, T. Aizawa, T. Kato, M.M. Olmstead, A.L. Balch, Y. Maeda, S. Nagase, X. Lu, and T. Akasaka
  • Journal Title: J. Am. Chem. Soc. Volume: 137 Pages: 232-238
  • DOI: 10.1021/ja509956y
  • Peer Reviewed
• [Journal Article] Regioselective Cage Opening of La_2@D_2(10611)-C_<72> with 5,6-Diphenyl-3-(2-pyridyl)-1,2,4-triazine (2015)
  • Author(s): M. Yamada, Y. Muto, H. Kurihara, Z. Slanina, M. Suzuki, Y. Maeda, Y. Rubin, M.M. Olmstead, A.L. Balch, S. Nagase, X. Lu, and T. Akasak
  • Journal Title: Angew. Chem. Int. Ed. Volume: 54 Pages: 2232-2235
  • DOI: 10.1002/anie.201410012
  • Peer Reviewed
• [Journal Article] Water-Dimer Stability and Its Fullerene Encapsulations (2015)
  • Author(s): F. Uhlík, Z. Slanina, S.-L. Lee, B. Wang, L. Adamowicz, and S. Nagase
  • Journal Title: J. Comput. Theor. Nanosci. Volume: 12 Pages: 959-964
  • DOI: 10.1166/jctn.2015.3835
  • Peer Reviewed
• [Journal Article] Synthesis and Characterization of a 1,2-Digermabenzene (2015)
  • Author(s): T. Sasamori, T. Sugahara, T. Agou, J.-D. Guo, S. Nagase, R. Streubel, and N. Tokitoh
  • Journal Title: Organometallics
  • DOI: 10.1021/om501204u
  • Description: 印刷中
  • Peer Reviewed
• [Journal Article] Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers : Theoretical Investigation (2014)
  • Author(s): Yuh Hijikata and Shigeyoshi Sakaki
  • Journal Title: Inorg. Chem. Volume: 53 Pages: 2417-2426
  • DOI: 10.1021/ic402172v
  • Peer Reviewed
• [Journal Article] CASPT2 Study of Inverse Sandwich-Type Dinuclear Cr(I)and Fe(I)Complexes of the Dini-trogen Molecule : Significant Differences in Spin Multiplicity and Coordination Structure between These Two Complexes (2014)
  • Author(s): Masayuki Nakagaki and Shigeyoshi Sakak
  • Journal Title: J. Phys. Chem. A Volume: 118 Pages: 1247-1257
  • DOI: 10.1021/jp410410j
  • Peer Reviewed
• [Journal Article] Theoretical Study of One-Electron Oxidized Mn(III)-and Ni(II)-Salen Complexes : Localized vs Delocalized Ground and Excited States in Solution (2014)
  • Author(s): Shinji Aono, Masayuki Nakagaki, Takuya Kurahashi, Hiroshi Fujii, and Shigeyoshi Sakaki
  • Journal Title: J. Chem. Theory Comput. Volume: 10 Pages: 1062-1073
  • DOI: 10.1021/ct401014p
  • Peer Reviewed
• [Journal Article] Self-Accelerating CO Sorption in a Soft Nanoporous Crystal (2014)
  • Author(s): Hiroshi Sato, Wataru Kosaka, Ryotaro Matsuda, Akihiro Hori, Yuh Hijikata, Rodion V. Belosludov, Shigeyoshi Sakaki, Masaki Takata, Susumu Kitagawa
  • Journal Title: Science Volume: 343 Pages: 167-170
  • DOI: 10.1126/science.1246423
  • Peer Reviewed
• [Journal Article] Efficient Catalyst for Acceptorless Alcohol Dehydrogenation : Interplay of Theoretical and Experimental Studies (2014)
  • Author(s): Guixiang Zeng, Shigeyoshi Sakaki, Ken-ichi Fujita, Hayato Sano, and Ryohei Yamaguchi
  • Journal Title: ACS Cat Volume: 4 Pages: 1010-1020
  • DOI: 10.1021/cs401101m
  • Peer Reviewed
• [Journal Article] Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound : Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway? (2014)
  • Author(s): G. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki
  • Journal Title: Angew. Chem. Int. Ed. Volume: 128 Pages: 4721-4725
  • DOI: 10.1002/anie.201311104
  • Peer Reviewed
• [Journal Article] The important role of the Mo-Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study (2014)
  • Author(s): Yue Chen and Shigeyoshi Sakaki
  • Journal Title: Dalton Transaction Volume: 43 Pages: 11478-11492
  • DOI: 10.1039/c4dt00595c
  • Peer Reviewed
• [Journal Article] The Crucial Roles of MgC12 as a Non-innocent Additive in the Ni-Catalyzed Carboxylation of Benzyl Halide with CO2 (2014)
  • Author(s): F.B. Sayyed, S. Sakaki
  • Journal Title: Chem. Commun. Volume: 50 Pages: 13026-13029
  • DOI: 10.1039/c4cc04962d
  • Peer Reviewed
• [Journal Article] Effects of PAr3 Ligands on Direct Arylation of Heteroarenes with Isolated [Pd(2,6-Me2C6H3)(μ-02CMe)(PAr3)]4 Complexes (2014)
  • Author(s): Masayuki Wakioka, Yuki Nakamura, Yoshihiro Hihara, Fumiyuki Ozawa, and Shigeyoshi Sakaki
  • Journal Title: Organometallics Volume: 33 Pages: 6247-6252
  • DOI: 10.1021/om500922n
  • Peer Reviewed
• [Journal Article] DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible Microporosity of [Cu2(2,3-pyrazinedicarboxylate)2(pyrazine)]n (2014)
  • Author(s): Keisuke Kishida, Yumiko Watanabe, Horike Satoshi, Yoshihiro Watanabe, Yoshikuni Oku-mura, Yuh Hijikata, Shigeyoshi Sakaki, and Susumu Kitagawa
  • Journal Title: Eur. J. Inorg. Chem. Volume: 2015 Pages: 2747-2752
  • DOI: 10.1002/ejic.201400142
  • Peer Reviewed
• [Journal Article] Nickel-Catalyzed Double Carboxylation of Alkynes Employing Carbon Dioxide (2014)
  • Author(s): Tetsuaki Fujihara, Yuichiro Horimoto, Taiga Mizoe, Fareed Bhasha Sayyed, Yosuke Tani, Jun Terao, Shigeyoshi Sakaki, and Yasushi Tsuji
  • Journal Title: Org. Lett. Volume: 16 Pages: 4960-4963
  • DOI: 10.1021/o1502538r
  • Peer Reviewed
• [Journal Article] Generation of Dihydrogen Molecule and Hydrosilylation of Carbon Dioxide Catalyzed by Zinc Hydride Complex : Theoretical Understanding and Prediction (2014)
  • Author(s): Milind M. Deshmukh and Shigeyoshi Sakaki
  • Journal Title: Inorg. Chem. Volume: 53 Pages: 8485-8493
  • DOI: 10.1021/ic501058j
  • Peer Reviewed
• [Journal Article] Can One σ*-Antibonding Orbital Interact with Six Electrons of Lewis Bases? Analysis of a Multiply Interacting σ* Orbital (2014)
  • Author(s): Hajime Kameo, Tatsuya Kawamoto, Shigeyoshi Sakaki, and Hiroshi Nakazawa
  • Journal Title: Organometallics Volume: 33 Pages: 5960-5963
  • DOI: 10.1021/om500951e
  • Peer Reviewed
• [Journal Article] Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Rutheni um-Germanium Dinuclear Complex. Theoretical Insights (2014)
  • Author(s): N. Ochi, T. Matsumoto, T. Dei, Y. Nakao, H. Sato, K. Tatsumi, S. Sakaki
  • Journal Title: Inorg. Chem. Volume: 54 Pages: 576-585
  • DOI: 10.1021/ic502463y
  • Peer Reviewed
• [Journal Article] Isolation of a Hydrogen-Bridged Bis(silylene) Tungsten Complex : A Snapshot of a Transition State for 1, 3-Hydrogen Migration (2014)
  • Author(s): Hisako Hashimoto, Yuto Odagiri, Yasuhiro Yamada, Nozomi Takagi, Shigeyoshi Sakaki, and Hiromi Tobita
  • Journal Title: J. Am. Chem. Soc. Volume: 137 Pages: 158-161
  • DOI: 10.1021/ja512336v
  • Peer Reviewed
• [Journal Article] Cooperative H2 Activation at Ag Cluster/θ-A1203 Dual Perimeter Sites : A DFT Study (2014)
  • Author(s): P. Hirunsit, K. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara N. Kambe, K. Bobuatong, M. Ehara
  • Journal Title: J. Phys. Chem. C. Volume: 118 Pages: 7996-8006
  • DOI: 10.1021/jp5000792
  • Peer Reviewed
• [Journal Article] Metal-porphyrin : a Potential Catalyst for N_2O Direct Decomposition by Theoretical Reaction Mechanism Investigation (2014)
  • Author(s): P. Maitarad, S. Namuangruk, D. Zhang, L. Shi, H. Li, B. Boekfa, L. Huang, M. Ehara
  • Journal Title: Environmental Science & Technology Volume: 48 Pages: 7101-7110
  • DOI: 10.1021/es405767d
  • Peer Reviewed
• [Journal Article] Halogen Exchange by Reaction of CpRu(PPh3)2C1 with MeC(0)X (X=Br, I) and Its Mechanistic Study (2014)
  • Author(s): H. Kuniyasu, A. Sanagawa, T. Nakajima, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara
  • Journal Title: J. Organometallic Chem Volume: 769 Pages: 34-37
  • DOI: 10.1016/j.jorganchem.2014.06.018
  • Peer Reviewed
• [Journal Article] Communication : Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3 (2014)
  • Author(s): N. Bauman, J.A. Hansen, M. Ehara, P. Piecuch
  • Journal Title: J. Chem. Phys. Volume: 141 Pages: 101102
  • DOI: 10.1063/1.4894844
  • Peer Reviewed
• [Journal Article] C-Cl Bond Activation on Bimetallic Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations (2014)
  • Author(s): B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara
  • Journal Title: J. Phys. Chem. C. Volume: 118 Pages: 22188-22196
  • DOI: 10.1021/jp5074472
  • Peer Reviewed
• [Journal Article] Highly luminescent imidoylamidinato platinum(II)complexes formed by the coupling of 1H-pyrazole-l-carboxamidine with nitriles used as reaction solvents (2014)
  • Author(s): Tomohiro Tanaka, Rie Nouchi, Yoshihide Nakao, Yasuhiro Arikawaa, Keisuke Umakoshi*a
  • Journal Title: RSC Advances Volume: 4 Pages: 62186-62189
  • DOI: 10.1039/C4RA11744A
  • Peer Reviewed
• [Journal Article] Sc_2C_<66> Revised : An Endohedral Fullerene with Scandium Ions Nestled within Two Unsaturated Linear Triquinanes (2014)
  • Author(s): M. Yamada, H. Kurihara, M. Suzuki, J.-D. Guo, M. Waelchli, M.M. Olmstead, A.L. Balch, S. Nagase, Y. Maeda, T. Hasegawa, X. Lu, and T. Akasaka
  • Journal Title: J. Am. Chem, Soc. Volume: 136 Pages: 7611-7614
  • DOI: 10.1021/ja5035649
  • Peer Reviewed
• [Journal Article] Enhancement of Stannylene Character in Stannole Dianion Equivalents Evidenced by NMR and Mossbauer Spectroscopy and Theoretical Studies of Newly Synthesized Silyl-Substituted Dilithiostannoles (2014)
  • Author(s): T. Kuwabara, J.-D. Guo, S. Nagase, M. Minoura, R.H. Herber, and M. Saito
  • Journal Title: Organometallics Volume: 33 Pages: 2910-2913
  • DOI: 10.1021/om5003717
  • Peer Reviewed
• [Journal Article] Photochemical Behavior of Single-Walled Carbon Nanotubes in the Presence of Propylamine (2014)
  • Author(s): Y. Maeda, Y. Hasuike, K. Ohkubo, A. Tashiro, S. Kaneko, M. Kikuta, M. Yamad, T. Hasegawa, T. Akasaka, J. Zhou, J. Lu, S. Nagase, and S. Fukuzumi
  • Journal Title: ChemPhysChem Volume: 15 Pages: 1821-1826
  • DOI: 10.1002/cphc.201301045
  • Peer Reviewed
• [Journal Article] Sc_2C_<66> : An Obutuse Di-Scandium Sulfide Cluster Trapped in a C_<2v> Fullerene Cage (2014)
  • Author(s): Y.-J. Guo, B.-C. Gao, T. Yang, S. Nagase, and X. Zhao
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 16 Pages: 15994-16002
  • DOI: 10.1039/c4cp01218f
  • Peer Reviewed
• [Journal Article] Dimetallic Sulfide Endohedral Metallofullerene Sc_2S@C_<76> : Density Functional Theory Characteri (2014)
  • Author(s): P. Zhao, T. Yang, Y.-J. Guo, J.-S. Dang, X. Zhao, and S. Nagase
  • Journal Title: J. Comput. Chem. Volume: 35 Pages: 1657-1663
  • DOI: 10.1002/jcc.23671
  • Peer Reviewed
• [Journal Article] Regioselective Benzyl Radical Addition to an Open-Shell Cluster Metallofullerene. Crystallographic Studies of Cocrystallized Sc_3C_2@Ih-C_<80> and Its Singly Bonded Derivativ (2014)
  • Author(s): H. Fang, H. Cong, M. Suzuki, L. Bao, B. Yu, Y. Xie, N. Mizorogi, M.M. Olmstead, A.L. Balch, S. Nagase, T. Akasaka, and X. Lu
  • Journal Title: J. Am. Chem. Soc. Volume: 136 Pages: 10534-10540
  • DOI: 10.1021/ja505858y
  • Peer Reviewed
• [Journal Article] Regioselective Synthesis and Molecular Structure of the First Derivative of Praseodymium-Containing Metallofullerenes (2014)
  • Author(s): Q. Zhou, H. Li, Y. Lian, M. Suzuki, L. Bao, W. Cai, W.-W. Wang, S. Nagase, X. Lu, and T. Akasaka
  • Journal Title: Chem. Commun. Volume: 50 Pages: 9876-9878
  • DOI: 10.1039/c4cc02949f
  • Peer Reviewed
• [Journal Article] Diels-Alder Reaction on Free C_<68> Fullerene and Endohedral Sc_3N@C_<68> Fullerene Violating the Isolated Pentagon Rule : Importance of Pentagon Adjacency (2014)
  • Author(s): T. Yang, X. Zhao, S. Nagase, and T. Akasak
  • Journal Title: Chem. Asian J. Volume: 9 Pages: 2604-2611
  • DOI: 10.1002/asia.201402435
  • Peer Reviewed
• [Journal Article] Syntheses, Structures, and Reactivities of Two Chalcogen-Stabilized Carbones (2014)
  • Author(s): T. Morosaki, T. Suzuki, W.-W. Wang, S. Nagase, and T. Fujii
  • Journal Title: Angew. Chem. Int. Ed. Volume: 53 Pages: 9569-9571
  • DOI: 10.1002/anie.201404795
  • Peer Reviewed
• [Journal Article] Isolation and Characterization of [5,6]-Pyrrolidino-Sc_3N@Ih-C_<80> Diastereomers (2014)
  • Author(s): Y. Maeda, M. Kimura, C. Ueda, M. Yamada, T. Kikuchi, M. Suzuki, W.-W. Wang, N. Mizorogi, N. Karousis, N. Tagmatarchis, T. Hasegawa, M.M. Olmstead, A.L. Balch, S. Nagase, and T. Akasaka
  • Journal Title: Chem. Commun. Volume: 50 Pages: 12552-12555
  • DOI: 10.1039/c4cc04946b
  • Peer Reviewed
• [Journal Article] Synthesis, Structures, and Electronic Properties of Triple-and Double-Decker Ruthenocenes Incorporated by a Group 14 Metallole Dianion Ligand (2014)
  • Author(s): T. Kuwabara, J.-D. Guo, S. Nagase, T. Sasamori, N. Tokitoh, and M. Saito
  • Journal Title: J. Am. Chem. Soc. Volume: 136 Pages: 13059-13064
  • DOI: 10.1021/ja507330p
  • Peer Reviewed
• [Journal Article] Magnetic Alignments of Endohedral Metallofullerene Nanorods under Magnetic Fields" (2014)
  • Author(s): M.O. Ishitsuka, H. Nikawa, N. Mizorogi, F. Kimura, T. Kimura, T. Kato, S. Nagase, and T. Akasaka
  • Journal Title: Fullerenes, Nanotubes, Carbon Nanostruct. Volume: 23 Pages: 35-39
  • DOI: 10.1080/1536383X.2012.749561
  • Peer Reviewed
• [Journal Article] Partial Charge Transfer in the Shortest Possible Metallofullerene Peapod, La@C_<82>・[11]Cycloparaphenylene (2014)
  • Author(s): T. Iwamoto, Z. Slanina, N. Mizorogi, J.-D. Guo, T. Akasaka, S. Nagase, H. Takaya, N. Yasuda, T. Kato, and S. Yamagao
  • Journal Title: Chem. Eur. J. Volume: 20 Pages: 14403-14409
  • DOI: 10.1002/chem.201403879
  • Peer Reviewed
• [Journal Article] Recent Progress in the Chemistry of Endohedral Metallofullere (2014)
  • Author(s): X. Lu, L. Bao, T. Akasaka, and S. Nagase
  • Journal Title: Chem. Commun. (Feature Article) Volume: 50 Pages: 14701-14715
  • DOI: 10.1039/c4cc05164e
  • Peer Reviewed
• [Journal Article] Unprecedented Chemical Reactivity of a Paramagnetic Endohedral Metallofullerene La@Cs-C82 that Leads Hydrogen Addition in the 1,3-Dipolar Cycloaddition Reaction (2014)
  • Author(s): Y. Takano, Z. Slanina, J. Mateos, T. Tsuchiya, H. Kurihara, F. Uhlik, M.A. Herranz, N. Martin, S. Nagase, and T. Akasaka
  • Journal Title: J. Am. Chem. Soc. Volume: 136 Pages: 17537-17546
  • DOI: 10.1021/ja509407j
  • Peer Reviewed
• [Journal Article] Quantum Chemical Determination of Novel C_<82> Monometallofullerenes Involving a Heterogeneous Group (2014)
  • Author(s): H. Zheng, X. Zhao, L. He, W.-W. Wang, and S. Nagase
  • Journal Title: Inorg. Chem. Volume: 53 Pages: 12911-12917
  • DOI: 10.1021/ic501911z
  • Peer Reviewed
• [Presentation] Fullerenes Encaging Transition Metals : Interplay of Theoretical Calculations and Experiment(Invited) (2015)
  • Author(s): S. Nagase
  • Organizer: Asian Academic Seminar 2015
  • Place of Presentation: Kolkata, India
  • Year and Date: 2015-03-06 – 2015-03-10
• [Presentation] Bond Activation on Supported Nanocluster Catalysts (Invited) (2015)
  • Author(s): M. Ehara
  • Organizer: Asian Academic Seminar 2015
  • Place of Presentation: Kolkata, India
  • Year and Date: 2015-03-06 – 2015-03-10
• [Presentation] Molecular Property and Reactivity of Transition Metal Complex : Theoretical Understanding and Prediction (Invited) (2015)
  • Author(s): S. Sakaki
  • Organizer: The 4th Modeling of Chemical and Biological (Re)Activity
  • Place of Presentation: Heiderberg, Germany
  • Year and Date: 2015-02-23 – 2015-02-25
• [Presentation] Theoretical Study of Complex System Consisting of Transition Metal Element From Mononuclear Metal Complex to Multinuclear Metal Complex and Metal Complex System in Surrounding Atmosphere (Invited Lead Lecture) (2014)
  • Author(s): S. Sakaki
  • Organizer: Eurasia-13 Conference on Chemical Sciences
  • Place of Presentation: Bangalore, India
  • Year and Date: 2014-12-15 – 2014-12-18
• [Presentation] Bond Activation Mechanism on Heterogeneous Nanocluster Catalysts (Invited) (2014)
  • Author(s): M. Ehara
  • Organizer: The 4th Thailand International Nanotechnology Conference(NanoThailand2014)
  • Place of Presentation: Bangkok, Thailand
  • Year and Date: 2014-11-26 – 2014-11-28
• [Presentation] Flexible Electronic Structures of Inverse Sandwich-type Dinuclear Metal Complex and Metal Salen Complex(Invited) (2014)
  • Author(s): S. Sakaki
  • Organizer: QSCP XIX (XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology)
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2014-11-11 – 2014-11-17
• [Presentation] Heterogeneous Nanocluster Catalysts (Invited) (2014)
  • Author(s): M. Ehara
  • Organizer: The 19th International Workshop Quantum Systems in Chemistry and Physics(QSCP-XIX)
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2014-11-11 – 2014-11-17
• [Presentation] Flexibility in Spin-Multiplicity of Transition Metal Complex (Plenary) (2014)
  • Author(s): S. Sakaki
  • Organizer: CRC-SU (Catalysis Research Center-Stockholm Univeristy) Joint Symposium for Chemical Theory for Complex Systems
  • Place of Presentation: Stockholm, Sweden
  • Year and Date: 2014-10-30 – 2014-10-31
• [Presentation] Fullerenes Encaging Transition Metals : Interplay with Experiment(Invited) (2014)
  • Author(s): S. Nagase
  • Organizer: CRC-SU (Catalysis Research Center-Stockholm Univeristy)Joint Symposium for Chemical Theory for Complex Systems
  • Place of Presentation: Stockholm, Sweden
  • Year and Date: 2014-10-30 – 2014-10-31
• [Presentation] Au and Au/Pd Nanocluster Catalysts(Invited) (2014)
  • Author(s): M. Ehara
  • Organizer: The 10th Congress of the World Association of Theoretical and Computational Chemists
  • Place of Presentation: Santiago, Chile
  • Year and Date: 2014-10-05 – 2014-10-10
• [Presentation] Co(II)錯体の電子状態と分子間相互作用 : スピンクロスオーバーの制御因子 (2014)
  • Author(s): 中垣雅之, 青野信治, 榊茂好
  • Organizer: 第8回分子科学討論会
  • Place of Presentation: 東広島
  • Year and Date: 2014-09-21 – 2014-09-24
• [Presentation] Ni(II)錯体の構造、電子状態とプロトン還元活性に関する理論的研究 (2014)
  • Author(s): 山田健太、榊茂好
  • Organizer: 第8回分子科学討論会
  • Place of Presentation: 東広島
  • Year and Date: 2014-09-21 – 2014-09-24
• [Presentation] 結晶中におけるRu(II)-SO2錯体の異性化反応 : 配位子および結晶効果 (2014)
  • Author(s): 青野信治, 榊茂好
  • Organizer: 第8回分子科学討論会
  • Place of Presentation: 東広島
  • Year and Date: 2014-09-21 – 2014-09-23
• [Presentation] ・-Bond Activation Reaction by Transition Metal and Main-Group Element Compounds and Catalytic Reaction Including It (Invited) (2014)
  • Author(s): S. Sakaki
  • Organizer: International Conference “Molecular Complexity in Modern Chemistry(MCMC2014)”
  • Place of Presentation: Moscow, Rossia
  • Year and Date: 2014-09-13 – 2014-09-19
• [Presentation] Spin-Multiplicity Issues of Transition Metal Complexes : Theoretical Understanding(Invited) (2014)
  • Author(s): S. Sakaki
  • Organizer: 41th International Conference on Coordination Chemistry(41 ICCC)
  • Place of Presentation: Singapole, Singapole
  • Year and Date: 2014-07-21 – 2014-07-25
• [Presentation] Catalytic Reactions by Transition Metal Complexes with Unusual Valence : Theoretical Study(Invited) (2014)
  • Author(s): S. Sakaki
  • Organizer: XXVI International Conference on Organometallic Chemistry
  • Place of Presentation: Sapporo
  • Year and Date: 2014-07-13 – 2014-07-18
• [Presentation] H-H σ・Bond Activation by Transition Metal Complex with Z ligand : Mechanism and Electronic Process (2014)
  • Author(s): Guixiang Zeng and Shigeyoshi Sakaki
  • Organizer: the XXVI International Conference on Organometallic Chemistry
  • Place of Presentation: Sapporo
  • Year and Date: 2014-07-13 – 2014-07-18
• [Presentation] Catalysis of Mo-Mo Quintuple Bond in Synthesis of Benzene from Alkyne. A Theoretical Study (2014)
  • Author(s): Yue Chen and Shigeyoshi Sakaki
  • Organizer: the XXVI International Conference on Organometallic Chemistry
  • Place of Presentation: Sapporo
  • Year and Date: 2014-07-13 – 2014-07-18
• [Presentation] The Crucial role of Ni(I) species in Ni-catalyzed Carboxylation of Aryl Halides with CO2 : Theoretical Study (2014)
  • Author(s): F.B. Sayyed, Y. Tsuji and S. Sakaki
  • Organizer: the XXVI International Conference on Organometallic Chemistry
  • Place of Presentation: Sapporo
  • Year and Date: 2014-07-13 – 2014-07-18
• [Presentation] Reaction Behavior of Main-Group Element Compound in Comparison with Transition-Metal Complex. Theoretical Understanding and Prediction(Invited) (2014)
  • Author(s): S. Sakaki
  • Organizer: The International Symposium on Reactive Intermediates and Unusual Molecules(ISRIUM)
  • Place of Presentation: Hiroshima
  • Year and Date: 2014-04-01 – 2014-04-06
• [Book] 金属錯体の量子・計算化学 (2014)
  • Author(s): 榊, 茂好ほか
  • Total Pages: 529
  • Publisher: 三共出版
• [Remarks]
  • URL: http://www.sakakigroup.fukui.kyoto-u.ac.jp/