1996 Fiscal Year Annual Research Report

有機金属共役系の構築と物性への展開

Research Project

Project/Area Number	06101004
Research Institution	Osaka University
Principal Investigator	中村晃大阪大学, 大学院・理学研究科, 教授 (80029404)
Co-Investigator(Kenkyū-buntansha)	森和亮神奈川大学, 理学部, 教授 (60029709) 中山祐正大阪大学, 大学院・理学研究科, 助手 (20273576) 岡村高明大阪大学, 大学院・理学研究科, 助手 (90252569) 中野雅由大阪大学, 大学院・理学研究科, 助手 (80252568) 山口兆大阪大学, 大学院・理学研究科, 教授 (80029537)
Keywords	有機金属共役系 / 金属-金属多重結合 / 水素結合 / 磁性 / dπ-pπ相互作用 / 分子軌道計算 / 非線形光学 / 金属触媒反応制御
Research Abstract	直線状金属-金属共役系を持つ四核錯体の中で、PtCrCrPt系は両末端のPtにジメチル基(cis位)を置換すると、中央のCrCr四重結合が著しく伸び常磁性が発現することを発見した。金属-メチレン系の非線形光学効果の解析を超分極率密度を用い、各金属種、結合様式による第2超分極率γの変化を解析した。その結果、通常の有機共役系とは異なり、π結合が負の寄与をするものがあることが判明した。各軌道対称性ごとにγに対する寄与の符号や大きさが顕著に異なっている可能性があることもわかった。有機金属共役系の結合様式の理論化学的解明のため、Cr(II)およびMo(II)の2核錯体の結合軸方向に遷移金属がさらに2つ結合した4核錯体について可能な結合様式をとりあげ、Ab initio法により解析した。磁気的性質に関しては、有効交換積分J値の算出を行い、可能な磁性相について検討した。d-d共役系では、non dynamical電子相関を考慮したUNO CAS CI,CASSCFで精度の良い計算が行えることが判明したが、d-p共役系ではさらにdynamical電子相関が必要なことが示唆された。新規にイミダゾール(Im)を含む水素結合共役系を合成しImNH…O水素結合が金属イオンの性質や反応性制御に寄与していることを明らかにした。また、NH…S水素結合と嵩高い置換基を持つチオラート錯体を合成し磁気的相互作用の制御を行なえることを明らかにした。共役ジエン配位子を有する5族遷移金属錯体がノルボルネンのシス特異的重合触媒となる他、ジエン類似の有機共役系配位子,o-キシリレンを有する同型錯体がトランス特異的重合触媒となることを見いだした。

Research Products
(67 results)

All Other

All Publications (67 results)

[Publications] N.Ueyama,K.Taniuchi,T.Okamura,A.Nakamura,: "Effect of the NH…S Hydrogen Bond on the Nature of Hg-S Bonding in Bis[2-(acyl-amino)benzenethiolato]mercury(II)and Bis[2,6-bis(acylamino)benzenethiolate]…" Inorg.Chem.35(7). 1945-1951 (1996)
[Publications] H.Nakano,A.Nakamura,K.Mashima: "Linear Trinuclear Pt…Mo-Mo Complexes[Mo_2PtX_2(pyphos)_2(O_2CR)_2]_2(X=Cl,Br,I;R=CH_3,C(CH_3)_3:pyphos=6-(Diphenylphosphino)-2-pyridonate)with…" Inorg.Chem.35(13). 4007-4012 (1996)
[Publications] K.Mashima,M.Tanaka,K.Tani,H.Nakano,A.Nakamura: "Dinuclear Pd(I)-Pd(I)and Pt(II)…Pt(II)Complexes Supported by Tridentate Pyphos Ligands(Pyphos=6-(Diphenylphosphino)-2-pyridonate)." Inorg.Chem.35(18). 5244-5248 (1996)
[Publications] T.Daniel,H.Nagao,H.Nakajima,K.Tanaka,A.Nakamura: "Seven-coordinated 2,2':6'2''-terpyridinemolybdenum(II)complexes:synthesis,structure and reactivity of[Mo(CO)(C_7H_8)(4,4',4''-R_3terpy)X]X'(R=H or ^tBu)." J.Organomet.Chem.509. 225-234 (1996)
[Publications] Y.Nakayama,H.Saito,A.Nakamura: "Selective Synthesis of Tungsten(VI)Mono(catecholato)Complexes Using 1,2-Bis(trimethylsiloxy)benzenes:Molecular Structure of WCl_4(O_2C_6H_4)." Chem.Lett.1996. 691-692 (1996)
[Publications] N.Ueyama,T.Okamura,W.Mori,A.Nakamura: "Magnetic properties of intramolecularly hydrogen-bonded carboxylate copper(II)dimer complexes." Chem.Commun.1996. 1377-1378 (1996)
[Publications] K.Mashima,Y.Tanaka,M.Kaidzu,A.Nakamura: "cis-iso-Specific Polymerization of Norbornenes by a Unique Combination of Cp^* and 1,3-Butadiene Ligands on Tantalum:Crystal Structures of Cp^*(h^4-C_4H_6)Ta(CH_2Ph)_2…" Organometallics. 15(10). 2431-2433 (1996)
[Publications] K.Mashima,H.Nakano,A.Nakamura: "Reductive Formation of Straight Linear Metal-Metal Bonded Tetranuclear Complexes X-M-Mo-Mo-M-X from X_2M…Mo…Mo…MX_2 Supported by Four Tridentate 6-Diphenylphosphino-2-pyridonate Ligands." J.Am.Chem.Soc.118(38). 9083-9095 (1996)
[Publications] N.Ueyama,Y.Yamada,T.Okamura,A.Nakamura: "Structure and Properties of[Fe_4S_4{2,6-bis(acylamino)benzenethiolato-S}_4]^<2-> and[Fe_2S_2{2,6-bis(acylamino)benzenethiolato-S}_4]^<2->:Protection of the Fe-S Bond by…" Inorg.Chem.35(22). 6473-6484 (1996)
[Publications] H.Oku,N.Ueyama,A.Nakamura: "Stabilization of Oxo-Metal Bonding by the π-Conjugated System in Dithiolate Ligands:cis-Dioxotungsten(VI)Bis(naphthalenedithiolato)and the Related Complexes as…" Bull.Chem.Soc.Jpn.69(11). 3139-3150 (1996)
[Publications] Y.Nakayama,T.Shibahara,A.Nakamura,K.Mashima: "Syndiospecific Polymerization of Methyl Methacrylate Catalyzed by Lanthanoid Thiolate Comlexes Bearing a Hexamethylphosphoric Triamide Ligand." Macromolecules. 29(24). 8014-8016 (1996)
[Publications] H.Oku,N.Ueyama,A.Nakamura: "Benzoin Oxidation at Eztreme Temperature by Bis(1,2-benzenedithiolato)dioxotungstate(VI)Complex:A Model Study for Hyperthermostable Tungsten…" Chem.Lett.1996. 1131-1132 (1996)
[Publications] T.Ueno,N.Ueyama,A.Nakamura: "Redox behaviour of 4Fe-4S ferredoxin model arenethiolate complexes involving specific NH…S hydrogen bonds assisted by a neighbouring phenyl group." J.Chem.Soc.,Dalton Trans.1996. 3859-3863 (1996)
[Publications] N.Ueyama,Y.Yamada,T.Okamura,A.Nakamura: "Cytochrome P-450 Model(Porphinato)-(thiolato)iron(III)Complexes with Single and Double NH…S Hydrogen Bonds at the Thiolate Site." J.Am.Chem.Soc.118(50). 12826-12827 (1996)
[Publications] D.Yamaki,S.Yamada,G.Maruta,T.Kawakami,W.Mori,K.Yamaguchi: "Theoretical Calculation of Effective Exchange Integrals for One and Two-dimensional Poly(Phenylenemethylene)Systems.Possibilities of Organic Ferro-and Ferri-Magnetic Solids," Mol.Cryst.Liq.Cryst.279. 9-18 (1996)
[Publications] G.Maruta,D.Yamaki,W.Mori,K.Yamaki,H.Nishide: "Theoretical Study of Effective Exchange Integrals for Ferromagnetic Phenylenevinylene Polymers with Nitroxides.Possibilities of Organic Ferro-or Ferrimagnetic Solids," Mol.Cryst.Liq.Cryst.279. 19-28 (1996)
[Publications] T.Kawakami,A.Oda,W.Mori,K.Yamoguchi,K.Inoue,H.Iwamura: "Theoretical Studies of the Ferromagnetic Intermolecular Interaction of p-Carboxylate Phenyl Nitronyl Nitorxide," Mol.Cryst.Liq.Cryst.279. 29-38 (1996)
[Publications] K.Hatnaka,Y.Morita,T.Ohba,K.Yamaguchi,T.Takui,M.Kinoshita,K.Nakasuji: "Detection of New Neutral Radicals:2-Phenyl-and 2-p-Methoxyphenyl-3-oxophenalenoxyl Radicals" Tetrahedron Lett.37. 873-876 (1996)
[Publications] K.Ueda,S.Takamizawa,W.Mori,K.Yamaguchi: "Magnetic Properties of Basis Copper(II) Formates," Mol.Cryst.Liq.Cryst. 286. 17-22 (1996)
[Publications] I.Shigemoto,M.Nakano,S.Yamada,S.Kiribayashi: "Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I:Static Third-order Hyperpolarizabilities of First-Transition Metal and Metal-Methylene Cations," Mol.Cryst.Liq.Cryst. 286. 159-164 (1996)
[Publications] H.Nagao,H.Kawabe,T.Kawakami,M.Okumura,W.Mori,K.Nishikawa,K.Yamaguchi: "Calculation of magnetization by path integral method I." Mol.Cryst.Liq.Cryst. 286. 171-176 (1996)
[Publications] T.Kawakami,H.Nagao,K.Ueda,W.Mori,K.Yamaguchi: "Calculation of Magnetization by Path Integral Method II" Mol.Cryst.Liq.Cryst. 286. 177-184 (1996)
[Publications] M.Fujiwara,M.Nishino,S.Takamizawa,W.Mori,K.Yamaguchi: "Ab initio MO Calculations of Superexchange Intgrals for Transition-metal Fluorides:MFM3+(M=Cu(II),Ni(II)and Mn(II)).Active Control of the Magnetic States" Mol.Cryst.Liq.Cryst. 286. 185-192 (1996)
[Publications] M.Nishino,M.Tanaka,S.Takeda,K.Mashima,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi: "Theoretical Studies of Direct Exchange Couplings between Transition Metal Ions I.Naked Binuclear Chromium(II)and Molybdenum(II)Systems," Mol.Cryst.Liq.Cryst. 286. 193-200 (1996)
[Publications] M.Nishino,M.Tanaka,S.Takeda,K.Mashima,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi: "Theoretical Studies of Direct Exchange Couplings between Transition Metal Ions II.Tetranuclear Transition Metal Systems" Mol.Cryst.Liq.Cryst. 286. 201-210 (1996)
[Publications] I.Nogami,T.Ishida,M.Yasui,F.Iwasaki,N.Takeda,M.Ishikawa,T.Kawakami,K.Yamaguchi: "Proposed Mechanism of Ferromagnetic Interaction of Organic Ferromagnet 4-(Arylmethyleneamino)2,2,6,6tetramethylpiperidin-1-oxyl and Related Compounds," Bull.Chem.Soc.Jpn.69. 1841-1848 (1996)
[Publications] H.Takahashi,T.Kasai,K.Yamaguchi: "Wave Packet Simulation on the Cage Effect in the Full Scattering:CF3H+Ar(3P)-CF3^*+H+Ar," Chem.Lett.793-794 (1996)
[Publications] M.Nakano,S.Yamada,I.Shigemoto,K.Yamaguchi: "Theoretical Study on the Geometry Dependence of the Second Hyperpolarizability of Allyl Cation Based on a Numerical Liouvile Three-type Analysis," Chem.Phys.Lett.251. 391-396 (1996)
[Publications] S.Yamada,M.Nakano,I.Shigemoto,K.Yamaguchi: "Static Second Hyperpolarizabilities g of nitroxide radical and formaldehyde:Evaluation of spatial contributions to g by a hyperpolarizability density analysis," Chem.Phys.Lett.254. 158-164 (1996)
[Publications] M.Nakano,Y.Matsuzaki,H.Nagao,S.Yamada,I.Shigemoto: "Damping wave packet approach:a calculation method of nonperturbative nonlinear optical susceptibilities including effects of nuclear motion at finite temperatures," Chem.Phys.Lett.258. 307-315 (1996)
[Publications] M.Nakano,S.Yamada,I.Shigemoto,K.Yamaguchi: "Dynamic(hyper)polarizability density analysis based on virtual exciation process:visualization of the dynamic electron fluctuatability of systems under time-dependent external electric fields," Chem.Phys.Lett.250. 247-254 (1996)
[Publications] M.Nakano,S.Kiribayashi,S.Yamada,I.Shigemoto,K.Yamaguchi: "Theoretical Study of the Second Hyperpolarizabilities of Three Charged States of Pentalene.A Consideration of the Structure-Property Correlation for the Sensitive Second Hyperpolarizability," Chem.Phys.Lett.262. 66-73 (1996)
[Publications] Y.Yoshioka,s.Yamanaka,S.Yamada,T.Kawakami,M.Nishino,K.Yamaguchi,A.Nishinaga: "Theoretical and Experimental Studies of a Charge-Transfer Mechanism for Biomimetic Oxygenations of Phenol and Indol Derivatives" Bull.Chem.Soc.Jpn.69. 2701-2722 (1996)
[Publications] Y.Yoshioka,S.Yamada,T.Kawakami,M.Nishino,K.Yamaguchi,I.Saito: "Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins,Enol Ethers and Enamines," Bull.Chem.Soc.Jpn.69. 2638-2699 (1996)
[Publications] H.Nagao,M.Nakano,S.Yamanoka,Y.Shigeta,S.Yamada,D.Yamaki,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Many-electron Wavepacket Method," Int.J.Quant.Chem.60. 79-89 (1996)
[Publications] H.Nagao,K.Kawabe,K.Kodama,Y.Shigeta,K.Nishikawa,M.Nakano,K.Yamaguchi: "Nonadiabatic Treatment of Molecular System by the Wavepacket Method," Int.J.Quant.Chem.60. 49-58 (1996)
[Publications] S.Takeda,H.Kataoka,S.Ikeda,K.Yamaguchi: "Rotational Tunneling of Methyl Groups of Sc(CH3COO)3 and Sc(CD3COO)3" Physica B. 226. 174-177 (1996)
[Publications] S.Takeda,F.Kondoh,N.Nakamura,K.Yamaguchi: "Proton Tunneling and Local Symmetry of the Hydrogen Bond in Rb3H(SO4)2" Physica B. 226. 157-160 (1996)
[Publications] Y.Matsuzaki,M.Nakano,K.Yamaguchi,K.Tanaka,T.Yamada: "Third-order Optical Nonlinearity in new p-conjugated polymers:polydiethylsiane and polysilole," Chem.Phys.Lett.263. 119-125 (1996)
[Publications] T.Kawakami,S.Takeda,W.Mori,K.Yamaguchi,: "Theoretical Studies of Effective Exchange Interations between nitroxides via hydrogen atoms," Chem.Phys.Lett.261. 129-137 (1996)
[Publications] Y.Yoshioka,D.Yamaki,G.Maruta,T.Tsunesada,K.Tanaka,T.Noro,K.Yamaguchi: "MO-theoretical Description of Electronic Structures of Tricentric Bisdesmiphiles in the Ground and Excited States" Bull.Chem.Soc.Jpn.69. 3395-3415 (1996)
[Publications] M.Nishino,S.Yamanaka,Y.Yoshioka,K.Yamaguchi: "Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimer,Tetramer and Clusters," J.Phys.Chem.101. 705-712 (1997)
[Publications] H.Takahashi,T.Kasai,K.Yamaguchi: "Wavepacket Dynamics in the Full Reaction of CF3H+Ar(3P)-CF3^*+H+Ar:Quantum Interference for the H-end Orientation," Chem.Phys.Lett.264. 44-50 (1997)
[Publications] S.Takeda,H.Fukumoto,K.Mashima,G.Maruta,K.Yamaguchi,A.Nakamura: "Thermochromism and Dynamics of Organometallic Conjugated Systems+Zirconocene Complex of 1,4-Diphenyl-1,3-butadiene," J.Phys.Chem.101. 278-284 (1997)
[Publications] M.Nakano,H.Nagao,K.Yamaguchi: "Many-electron Hyperpolarizability Density Analysis:Application to Dissociation Process of One-Dimensional H2" Phys.Rev.A. 55. 1503-1513 (1997)
[Publications] K.Mashima,Y.Nakayama,A.Nakamura: "Recent Trends in Polymerization of a-Olefins Catalyzed by Organometallic Complexes of Early Transition Metals." Adv.Polym.Sci.(in press).
[Publications] H.Oku,N.Ueyama,A.Nakamura: "Association of Oxo-Molybdenum Dithiolene Complexes with a Multiamide Additive and Its Influence on the Ease of O-Atom Transfer." Inorg.Chem.(in press).
[Publications] M.Nishino,K.Mashima,S.Takeda,M.Tanaka,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi,: "Theoretical Studies of One-dimensional Tetranuclear Transition Metal Systems and Their Clusters," Mol.Cryst.Liq.Cryst.(in press).
[Publications] A.Oda,T.Kawakami,S.Takeda,W.Mori,Y.Hosokoshi,M.Tamura,M.Kinoshita,K.Yamaguchi: "Theoretical Studies on Magnetic Interactions in p-Cyanophenyl Nitronyl Nitroxide Crystal," Mol.Cryst.Liq.Cryst.(in press).
[Publications] G.Maruta,S.Takeda,T.Kawakami,W.Mori,R.Imachi,T.Ishida,T.Nogami,K.Yamaguchi: "Solid State 1H-Mas-NMR and Spin Densities on Protons of the Organic Ferromagnetic TEMPO Derivatives" Mol.Cryst.Liq.Cryst.(in press).
[Publications] W.Mori,T.C.Konayashi,J.Kurobe,K.Amaya,Y.Narumi,T.Kumada,K.Kindo,H.A.Katori,T.Goto,N.Miura,S.Takamizawa,H.Nakayama,K.Yamaguchi: "Magnetic Properties of Oxygen Physisorbed in Cu-Trans-1,4-Cyclohexanedicarboxylic Acid" Mol.Cryst.Liq.Cryst.(in press).
[Publications] K.Ueda,S.Takamizawa,W.Mori,S.Kubo,K.Yamaguchi: "Theoretical Study and Comparison with Experiments for Atacamite,Cu2Cl(OH)3." Mol.Cryst.Liq.Cryst.(in press).
[Publications] T.Kawakami,A.Oda,S.Takeda,W.Mori,T.Ishida,M.Yasui,F.Iwakaki,T.Nogami,K.Yamaguchi: "Magnetic Interaction via b-Hydrogen Atoms in TEMPO Derivatives" Mol.Cryst.Liq.Cryst.(in press).
[Publications] M.Nishino,S.Kubo,Y.Yoshioka,A.Nakamura,K.Yamaguchi: "Theoretical Studies on Magnetic Interactions in Prussian Blue Analogs and Active Controls of Spin States by External Fields," Mol.Cryst.Liq.Cryst.(in press).
[Publications] H.Nagao,M.Nakano,S.Yamada,K.Ohta,K.Yamaguchi: "Theoretical Study on the Second Hyperpolarizability of H3+system by Path Integral Method," Synthetic Metals. (in press).
[Publications] S.Kiribayashi,M.Nakano,S.Yamada,I.Shigemoto,H.Nagao,k.Yamaguchi: "Theoretical Studies for Second Hyperpolarizabilities of Alternant and Condensed-ring Conjugated Systems II," Synthetic Metals. (in press).
[Publications] T.Kawakami,H.Nagao,W.Mori,K.Yamaguchi: "Calculation of Magnetization by Path Integral Method." Synthetic Metals. (in press).
[Publications] M.Nakano,S.Kiribayashi,I.Shigemoto,K.Yamaguchi: "Hyperpolarizabilities of One-Dimensional Systems I." Synthetic Metals. (in press).
[Publications] S.Yamada,M.Nakano,S.Kiribayashi,I.Shigemoto,K.Yamaguchi: "Theoretical Studies on Hyperpolarizabilities of Nitroxide Species.III.Effects of Intermolecular Interactions of p-NPNN" Synthetic Metals. (in press).
[Publications] I.Shigemoto,M.Nakano,S.Yamada,S.Kiribayashi,K.Yamaguchi: "Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems III:Second Hyperpolarizabilities of Mn(I)-Carbene Systems" Synthetic Metals. (in press).
[Publications] M.Nishino,K.Mashima,S.Takeda,M.Tanaka,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi: "CASCI and CASSCF Studies of Dinuclear Transition Metal Systems with Quadruple Metal-Metal Bonds(M=Cr(II),Mo(II))" Mol.Cryst.Liq.Cryst.(in press).
[Publications] M.Nakano,H.Nagao,K.Ohta,K.Yamaguchi: "Path Integral Approach to Non-linear Oprical Phenomena I.Polarizability and Hyperpolarizabilities for Many-electron Systems," J.Chem.Phys.(in press).
[Publications] H.Nagao et al.: "Path Integral Approach to Molecular Systems by Thouless Parametrization and its Numerical Calculations," Int.J.Quant.Chem.(in press).
[Publications] M.Nakano,S.Yamada,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Theoretical studies on hyperpolarizabilities of nitroxide species II.Second hyperpolarizabilities of p-NPNN." Mol.cryst.Liq.cryst.(in press).
[Publications] S.Yamada,M.Nakano,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Intense electron correlation dependences of first hyperpolarizability β for nitroxide radical and formaldehyde." Chem.Phys.Lett.(in press).
[Publications] S.Yamada,M.Nakano,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Theoretical study on the third-order nonlinear optical susceptibilities β for β-phase crystal of p-NPNN" Chem.Phys.Lett.(in press).
[Publications] N.Ueyama,T.Okamura,A.Nakamura: ""New Macromolecular Architecture and Functions" Chemical Functions of NH…S Hydrogen Bonds in Model Complexes of Iron-Sulfur Metalloproteins." Spriger-Velag, 11 (1996)

1996 Fiscal Year Annual Research Report

有機金属共役系の構築と物性への展開

Principal Investigator

中村 晃 大阪大学, 大学院・理学研究科, 教授 (80029404)

Research Products

[Publications] N.Ueyama,K.Taniuchi,T.Okamura,A.Nakamura,: "Effect of the NH…S Hydrogen Bond on the Nature of Hg-S Bonding in Bis[2-(acyl-amino)benzenethiolato]mercury(II)and Bis[2,6-bis(acylamino)benzenethiolate]…" Inorg.Chem.35(7). 1945-1951 (1996)

[Publications] H.Nakano,A.Nakamura,K.Mashima: "Linear Trinuclear Pt…Mo-Mo Complexes[Mo_2PtX_2(pyphos)_2(O_2CR)_2]_2(X=Cl,Br,I;R=CH_3,C(CH_3)_3:pyphos=6-(Diphenylphosphino)-2-pyridonate)with…" Inorg.Chem.35(13). 4007-4012 (1996)

[Publications] K.Mashima,M.Tanaka,K.Tani,H.Nakano,A.Nakamura: "Dinuclear Pd(I)-Pd(I)and Pt(II)…Pt(II)Complexes Supported by Tridentate Pyphos Ligands(Pyphos=6-(Diphenylphosphino)-2-pyridonate)." Inorg.Chem.35(18). 5244-5248 (1996)

[Publications] T.Daniel,H.Nagao,H.Nakajima,K.Tanaka,A.Nakamura: "Seven-coordinated 2,2':6'2''-terpyridinemolybdenum(II)complexes:synthesis,structure and reactivity of[Mo(CO)(C_7H_8)(4,4',4''-R_3terpy)X]X'(R=H or ^tBu)." J.Organomet.Chem.509. 225-234 (1996)

[Publications] Y.Nakayama,H.Saito,A.Nakamura: "Selective Synthesis of Tungsten(VI)Mono(catecholato)Complexes Using 1,2-Bis(trimethylsiloxy)benzenes:Molecular Structure of WCl_4(O_2C_6H_4)." Chem.Lett.1996. 691-692 (1996)

[Publications] N.Ueyama,T.Okamura,W.Mori,A.Nakamura: "Magnetic properties of intramolecularly hydrogen-bonded carboxylate copper(II)dimer complexes." Chem.Commun.1996. 1377-1378 (1996)

[Publications] K.Mashima,Y.Tanaka,M.Kaidzu,A.Nakamura: "cis-iso-Specific Polymerization of Norbornenes by a Unique Combination of Cp^* and 1,3-Butadiene Ligands on Tantalum:Crystal Structures of Cp^*(h^4-C_4H_6)Ta(CH_2Ph)_2…" Organometallics. 15(10). 2431-2433 (1996)

[Publications] K.Mashima,H.Nakano,A.Nakamura: "Reductive Formation of Straight Linear Metal-Metal Bonded Tetranuclear Complexes X-M-Mo-Mo-M-X from X_2M…Mo…Mo…MX_2 Supported by Four Tridentate 6-Diphenylphosphino-2-pyridonate Ligands." J.Am.Chem.Soc.118(38). 9083-9095 (1996)

[Publications] N.Ueyama,Y.Yamada,T.Okamura,A.Nakamura: "Structure and Properties of[Fe_4S_4{2,6-bis(acylamino)benzenethiolato-S}_4]^<2-> and[Fe_2S_2{2,6-bis(acylamino)benzenethiolato-S}_4]^<2->:Protection of the Fe-S Bond by…" Inorg.Chem.35(22). 6473-6484 (1996)

[Publications] H.Oku,N.Ueyama,A.Nakamura: "Stabilization of Oxo-Metal Bonding by the π-Conjugated System in Dithiolate Ligands:cis-Dioxotungsten(VI)Bis(naphthalenedithiolato)and the Related Complexes as…" Bull.Chem.Soc.Jpn.69(11). 3139-3150 (1996)

[Publications] Y.Nakayama,T.Shibahara,A.Nakamura,K.Mashima: "Syndiospecific Polymerization of Methyl Methacrylate Catalyzed by Lanthanoid Thiolate Comlexes Bearing a Hexamethylphosphoric Triamide Ligand." Macromolecules. 29(24). 8014-8016 (1996)

[Publications] H.Oku,N.Ueyama,A.Nakamura: "Benzoin Oxidation at Eztreme Temperature by Bis(1,2-benzenedithiolato)dioxotungstate(VI)Complex:A Model Study for Hyperthermostable Tungsten…" Chem.Lett.1996. 1131-1132 (1996)

[Publications] T.Ueno,N.Ueyama,A.Nakamura: "Redox behaviour of 4Fe-4S ferredoxin model arenethiolate complexes involving specific NH…S hydrogen bonds assisted by a neighbouring phenyl group." J.Chem.Soc.,Dalton Trans.1996. 3859-3863 (1996)

[Publications] N.Ueyama,Y.Yamada,T.Okamura,A.Nakamura: "Cytochrome P-450 Model(Porphinato)-(thiolato)iron(III)Complexes with Single and Double NH…S Hydrogen Bonds at the Thiolate Site." J.Am.Chem.Soc.118(50). 12826-12827 (1996)

[Publications] D.Yamaki,S.Yamada,G.Maruta,T.Kawakami,W.Mori,K.Yamaguchi: "Theoretical Calculation of Effective Exchange Integrals for One and Two-dimensional Poly(Phenylenemethylene)Systems.Possibilities of Organic Ferro-and Ferri-Magnetic Solids," Mol.Cryst.Liq.Cryst.279. 9-18 (1996)

[Publications] G.Maruta,D.Yamaki,W.Mori,K.Yamaki,H.Nishide: "Theoretical Study of Effective Exchange Integrals for Ferromagnetic Phenylenevinylene Polymers with Nitroxides.Possibilities of Organic Ferro-or Ferrimagnetic Solids," Mol.Cryst.Liq.Cryst.279. 19-28 (1996)

[Publications] T.Kawakami,A.Oda,W.Mori,K.Yamoguchi,K.Inoue,H.Iwamura: "Theoretical Studies of the Ferromagnetic Intermolecular Interaction of p-Carboxylate Phenyl Nitronyl Nitorxide," Mol.Cryst.Liq.Cryst.279. 29-38 (1996)

[Publications] K.Hatnaka,Y.Morita,T.Ohba,K.Yamaguchi,T.Takui,M.Kinoshita,K.Nakasuji: "Detection of New Neutral Radicals:2-Phenyl-and 2-p-Methoxyphenyl-3-oxophenalenoxyl Radicals" Tetrahedron Lett.37. 873-876 (1996)

[Publications] K.Ueda,S.Takamizawa,W.Mori,K.Yamaguchi: "Magnetic Properties of Basis Copper(II) Formates," Mol.Cryst.Liq.Cryst. 286. 17-22 (1996)

[Publications] I.Shigemoto,M.Nakano,S.Yamada,S.Kiribayashi: "Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I:Static Third-order Hyperpolarizabilities of First-Transition Metal and Metal-Methylene Cations," Mol.Cryst.Liq.Cryst. 286. 159-164 (1996)

[Publications] H.Nagao,H.Kawabe,T.Kawakami,M.Okumura,W.Mori,K.Nishikawa,K.Yamaguchi: "Calculation of magnetization by path integral method I." Mol.Cryst.Liq.Cryst. 286. 171-176 (1996)

[Publications] T.Kawakami,H.Nagao,K.Ueda,W.Mori,K.Yamaguchi: "Calculation of Magnetization by Path Integral Method II" Mol.Cryst.Liq.Cryst. 286. 177-184 (1996)

[Publications] M.Fujiwara,M.Nishino,S.Takamizawa,W.Mori,K.Yamaguchi: "Ab initio MO Calculations of Superexchange Intgrals for Transition-metal Fluorides:MFM3+(M=Cu(II),Ni(II)and Mn(II)).Active Control of the Magnetic States" Mol.Cryst.Liq.Cryst. 286. 185-192 (1996)

[Publications] M.Nishino,M.Tanaka,S.Takeda,K.Mashima,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi: "Theoretical Studies of Direct Exchange Couplings between Transition Metal Ions I.Naked Binuclear Chromium(II)and Molybdenum(II)Systems," Mol.Cryst.Liq.Cryst. 286. 193-200 (1996)

[Publications] M.Nishino,M.Tanaka,S.Takeda,K.Mashima,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi: "Theoretical Studies of Direct Exchange Couplings between Transition Metal Ions II.Tetranuclear Transition Metal Systems" Mol.Cryst.Liq.Cryst. 286. 201-210 (1996)

[Publications] I.Nogami,T.Ishida,M.Yasui,F.Iwasaki,N.Takeda,M.Ishikawa,T.Kawakami,K.Yamaguchi: "Proposed Mechanism of Ferromagnetic Interaction of Organic Ferromagnet 4-(Arylmethyleneamino)2,2,6,6tetramethylpiperidin-1-oxyl and Related Compounds," Bull.Chem.Soc.Jpn.69. 1841-1848 (1996)

[Publications] H.Takahashi,T.Kasai,K.Yamaguchi: "Wave Packet Simulation on the Cage Effect in the Full Scattering:CF3H+Ar(3P)-CF3^*+H+Ar," Chem.Lett.793-794 (1996)

[Publications] M.Nakano,S.Yamada,I.Shigemoto,K.Yamaguchi: "Theoretical Study on the Geometry Dependence of the Second Hyperpolarizability of Allyl Cation Based on a Numerical Liouvile Three-type Analysis," Chem.Phys.Lett.251. 391-396 (1996)

[Publications] S.Yamada,M.Nakano,I.Shigemoto,K.Yamaguchi: "Static Second Hyperpolarizabilities g of nitroxide radical and formaldehyde:Evaluation of spatial contributions to g by a hyperpolarizability density analysis," Chem.Phys.Lett.254. 158-164 (1996)

[Publications] M.Nakano,Y.Matsuzaki,H.Nagao,S.Yamada,I.Shigemoto: "Damping wave packet approach:a calculation method of nonperturbative nonlinear optical susceptibilities including effects of nuclear motion at finite temperatures," Chem.Phys.Lett.258. 307-315 (1996)

[Publications] M.Nakano,S.Yamada,I.Shigemoto,K.Yamaguchi: "Dynamic(hyper)polarizability density analysis based on virtual exciation process:visualization of the dynamic electron fluctuatability of systems under time-dependent external electric fields," Chem.Phys.Lett.250. 247-254 (1996)

[Publications] M.Nakano,S.Kiribayashi,S.Yamada,I.Shigemoto,K.Yamaguchi: "Theoretical Study of the Second Hyperpolarizabilities of Three Charged States of Pentalene.A Consideration of the Structure-Property Correlation for the Sensitive Second Hyperpolarizability," Chem.Phys.Lett.262. 66-73 (1996)

[Publications] Y.Yoshioka,s.Yamanaka,S.Yamada,T.Kawakami,M.Nishino,K.Yamaguchi,A.Nishinaga: "Theoretical and Experimental Studies of a Charge-Transfer Mechanism for Biomimetic Oxygenations of Phenol and Indol Derivatives" Bull.Chem.Soc.Jpn.69. 2701-2722 (1996)

[Publications] Y.Yoshioka,S.Yamada,T.Kawakami,M.Nishino,K.Yamaguchi,I.Saito: "Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins,Enol Ethers and Enamines," Bull.Chem.Soc.Jpn.69. 2638-2699 (1996)

[Publications] H.Nagao,M.Nakano,S.Yamanoka,Y.Shigeta,S.Yamada,D.Yamaki,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Many-electron Wavepacket Method," Int.J.Quant.Chem.60. 79-89 (1996)

[Publications] H.Nagao,K.Kawabe,K.Kodama,Y.Shigeta,K.Nishikawa,M.Nakano,K.Yamaguchi: "Nonadiabatic Treatment of Molecular System by the Wavepacket Method," Int.J.Quant.Chem.60. 49-58 (1996)

[Publications] S.Takeda,H.Kataoka,S.Ikeda,K.Yamaguchi: "Rotational Tunneling of Methyl Groups of Sc(CH3COO)3 and Sc(CD3COO)3" Physica B. 226. 174-177 (1996)

[Publications] S.Takeda,F.Kondoh,N.Nakamura,K.Yamaguchi: "Proton Tunneling and Local Symmetry of the Hydrogen Bond in Rb3H(SO4)2" Physica B. 226. 157-160 (1996)

[Publications] Y.Matsuzaki,M.Nakano,K.Yamaguchi,K.Tanaka,T.Yamada: "Third-order Optical Nonlinearity in new p-conjugated polymers:polydiethylsiane and polysilole," Chem.Phys.Lett.263. 119-125 (1996)

[Publications] T.Kawakami,S.Takeda,W.Mori,K.Yamaguchi,: "Theoretical Studies of Effective Exchange Interations between nitroxides via hydrogen atoms," Chem.Phys.Lett.261. 129-137 (1996)

[Publications] Y.Yoshioka,D.Yamaki,G.Maruta,T.Tsunesada,K.Tanaka,T.Noro,K.Yamaguchi: "MO-theoretical Description of Electronic Structures of Tricentric Bisdesmiphiles in the Ground and Excited States" Bull.Chem.Soc.Jpn.69. 3395-3415 (1996)

[Publications] M.Nishino,S.Yamanaka,Y.Yoshioka,K.Yamaguchi: "Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimer,Tetramer and Clusters," J.Phys.Chem.101. 705-712 (1997)

[Publications] H.Takahashi,T.Kasai,K.Yamaguchi: "Wavepacket Dynamics in the Full Reaction of CF3H+Ar(3P)-CF3^*+H+Ar:Quantum Interference for the H-end Orientation," Chem.Phys.Lett.264. 44-50 (1997)

[Publications] S.Takeda,H.Fukumoto,K.Mashima,G.Maruta,K.Yamaguchi,A.Nakamura: "Thermochromism and Dynamics of Organometallic Conjugated Systems+Zirconocene Complex of 1,4-Diphenyl-1,3-butadiene," J.Phys.Chem.101. 278-284 (1997)

[Publications] M.Nakano,H.Nagao,K.Yamaguchi: "Many-electron Hyperpolarizability Density Analysis:Application to Dissociation Process of One-Dimensional H2" Phys.Rev.A. 55. 1503-1513 (1997)

[Publications] K.Mashima,Y.Nakayama,A.Nakamura: "Recent Trends in Polymerization of a-Olefins Catalyzed by Organometallic Complexes of Early Transition Metals." Adv.Polym.Sci.(in press).

[Publications] H.Oku,N.Ueyama,A.Nakamura: "Association of Oxo-Molybdenum Dithiolene Complexes with a Multiamide Additive and Its Influence on the Ease of O-Atom Transfer." Inorg.Chem.(in press).

[Publications] M.Nishino,K.Mashima,S.Takeda,M.Tanaka,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi,: "Theoretical Studies of One-dimensional Tetranuclear Transition Metal Systems and Their Clusters," Mol.Cryst.Liq.Cryst.(in press).

[Publications] A.Oda,T.Kawakami,S.Takeda,W.Mori,Y.Hosokoshi,M.Tamura,M.Kinoshita,K.Yamaguchi: "Theoretical Studies on Magnetic Interactions in p-Cyanophenyl Nitronyl Nitroxide Crystal," Mol.Cryst.Liq.Cryst.(in press).

[Publications] G.Maruta,S.Takeda,T.Kawakami,W.Mori,R.Imachi,T.Ishida,T.Nogami,K.Yamaguchi: "Solid State 1H-Mas-NMR and Spin Densities on Protons of the Organic Ferromagnetic TEMPO Derivatives" Mol.Cryst.Liq.Cryst.(in press).

[Publications] W.Mori,T.C.Konayashi,J.Kurobe,K.Amaya,Y.Narumi,T.Kumada,K.Kindo,H.A.Katori,T.Goto,N.Miura,S.Takamizawa,H.Nakayama,K.Yamaguchi: "Magnetic Properties of Oxygen Physisorbed in Cu-Trans-1,4-Cyclohexanedicarboxylic Acid" Mol.Cryst.Liq.Cryst.(in press).

[Publications] K.Ueda,S.Takamizawa,W.Mori,S.Kubo,K.Yamaguchi: "Theoretical Study and Comparison with Experiments for Atacamite,Cu2Cl(OH)3." Mol.Cryst.Liq.Cryst.(in press).

[Publications] T.Kawakami,A.Oda,S.Takeda,W.Mori,T.Ishida,M.Yasui,F.Iwakaki,T.Nogami,K.Yamaguchi: "Magnetic Interaction via b-Hydrogen Atoms in TEMPO Derivatives" Mol.Cryst.Liq.Cryst.(in press).

[Publications] M.Nishino,S.Kubo,Y.Yoshioka,A.Nakamura,K.Yamaguchi: "Theoretical Studies on Magnetic Interactions in Prussian Blue Analogs and Active Controls of Spin States by External Fields," Mol.Cryst.Liq.Cryst.(in press).

[Publications] H.Nagao,M.Nakano,S.Yamada,K.Ohta,K.Yamaguchi: "Theoretical Study on the Second Hyperpolarizability of H3+system by Path Integral Method," Synthetic Metals. (in press).

[Publications] S.Kiribayashi,M.Nakano,S.Yamada,I.Shigemoto,H.Nagao,k.Yamaguchi: "Theoretical Studies for Second Hyperpolarizabilities of Alternant and Condensed-ring Conjugated Systems II," Synthetic Metals. (in press).

[Publications] T.Kawakami,H.Nagao,W.Mori,K.Yamaguchi: "Calculation of Magnetization by Path Integral Method." Synthetic Metals. (in press).

[Publications] M.Nakano,S.Kiribayashi,I.Shigemoto,K.Yamaguchi: "Hyperpolarizabilities of One-Dimensional Systems I." Synthetic Metals. (in press).

[Publications] S.Yamada,M.Nakano,S.Kiribayashi,I.Shigemoto,K.Yamaguchi: "Theoretical Studies on Hyperpolarizabilities of Nitroxide Species.III.Effects of Intermolecular Interactions of p-NPNN" Synthetic Metals. (in press).

[Publications] I.Shigemoto,M.Nakano,S.Yamada,S.Kiribayashi,K.Yamaguchi: "Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems III:Second Hyperpolarizabilities of Mn(I)-Carbene Systems" Synthetic Metals. (in press).

[Publications] M.Nishino,K.Mashima,S.Takeda,M.Tanaka,W.Mori,K.Tani,A.Nakamura,K.Yamaguchi: "CASCI and CASSCF Studies of Dinuclear Transition Metal Systems with Quadruple Metal-Metal Bonds(M=Cr(II),Mo(II))" Mol.Cryst.Liq.Cryst.(in press).

[Publications] M.Nakano,H.Nagao,K.Ohta,K.Yamaguchi: "Path Integral Approach to Non-linear Oprical Phenomena I.Polarizability and Hyperpolarizabilities for Many-electron Systems," J.Chem.Phys.(in press).

[Publications] H.Nagao et al.: "Path Integral Approach to Molecular Systems by Thouless Parametrization and its Numerical Calculations," Int.J.Quant.Chem.(in press).

[Publications] M.Nakano,S.Yamada,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Theoretical studies on hyperpolarizabilities of nitroxide species II.Second hyperpolarizabilities of p-NPNN." Mol.cryst.Liq.cryst.(in press).

[Publications] S.Yamada,M.Nakano,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Intense electron correlation dependences of first hyperpolarizability β for nitroxide radical and formaldehyde." Chem.Phys.Lett.(in press).

[Publications] S.Yamada,M.Nakano,I.Shigemoto,S.Kiribayashi,K.Yamaguchi: "Theoretical study on the third-order nonlinear optical susceptibilities β for β-phase crystal of p-NPNN" Chem.Phys.Lett.(in press).

[Publications] N.Ueyama,T.Okamura,A.Nakamura: ""New Macromolecular Architecture and Functions" Chemical Functions of NH…S Hydrogen Bonds in Model Complexes of Iron-Sulfur Metalloproteins." Spriger-Velag, 11 (1996)

中村晃大阪大学, 大学院・理学研究科, 教授 (80029404)