様式− ２	
 
氏名	
  塩田	
  淑仁	
  	
 
	
 

研究業績等	
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【原著論文】	
 1

Yoshizawa, K.; Yokomichi, Y.; Shiota, Y.; Ohta, T.; Yamabe, T. “Density functional study on
possible peroxo form of non-heme diiron enzyme model,” Chem. Lett., 1997, 587-588.
Yoshizawa, K.; Ohta, T.; Shiota, Y.; Yamabe, T. “Cleavage of C-H Bond of Methane on
Intermediate Q of Methane Monooxygenase,” Chem. Lett., 1997, 1213-1214.
Yamabe, T.; Nakamura, K.; Shiota, Y.; Yoshizawa, K.; Kawauchi, S.; Ishikawa, M. “Novel
Aspects of the [1,3] Sigmatropic Silyl Shift in Allylsilane,” J. Am. Chem. Soc., 1997, 119, 807815.
Yoshizawa, K.; Shiota, Y.; Yamabe, T. “Reaction paths for the conversion of methane tomethanol catalyzed by FeO+,” Chem. Eur. J., 1997, 3, 1160-1169.
Takeuchi, T.; Yoshizawa, K.; Shiota, Y.; Nakamura, O.; Kageyama, H.; Yamabe, T. “Orbital
interaction and vibrational mode analyses for phase transitions of BaTiO3,” J. mater. chem.,
1997, 7, 969-975.
Yoshizawa, K.; Shiota, Y.; Kang, S.; Yamabe, T. “Possible nitrogen fixation by
disilabutadiene,” Organometallics, 1997, 16, 5058-5063.
Yoshizawa, K.; Shiota, Y.; Yamabe, T. “Methane-methanol conversion by MnO+, FeO+, andCoO+: A theoretical study of catalytic selectivity,” J. Am. Chem. Soc., 1998, 120, 564-572.
Yoshizawa, K.; Shiota, Y.; Yamabe, T. “Abstraction of the hydrogen atom of methane by ironoxo species: The concerted reaction path is energetically more favorable,” Organometallics,
1998, 17, 2825-2831.
Yoshizawa, K.; Shiota, Y.; Yamabe, T. “Intrinsic reaction coordinate analysis of the conversionof methane to methanol by an iron-oxo species: A study of crossing seams of potential energy
surfaces,” J. Chem. Phys., 1999, 111, 538-545.
Yoshizawa, K.; Shiota, Y.; Yamabe, T. “Reaction pathway for the direct benzene hydroxylation
by iron-oxo species,” J. Am. Chem. Soc., 1999, 121, 147-153.
Yoshizawa, K.; Shiota, Y.; Yumura, T.; Yamabe, T. “Direct Methane-Methanol and BenzenePhenol Conversions on Fe-ZSM-5 Zeolite: Theoretical Predictions on the Reaction Pathways
and Energetics,” J. Phys. Chem. B, 2000, 104, 734-740.
Yoshizawa, K.; Kagawa, Y.; Shiota, Y. “Kinetic isotope effects in a C-H bond dissociation by
the iron-oxo species of cytochrome P450,” J. Phys. Chem. B, 2000, 104, 12365-12370.
Yoshizawa, K.; Shiota, Y.; Kagawa, Y.; Yamabe, T. “Femtosecond Dynamics of the Methane Methanol and Benzene - Phenol Conversions by an Iron - Oxo Species,” J. Phys. Chem. A 2000,
104, 2552-2561.
Shiota, Y.; Yoshizawa, K.; Ymabe, T. “Methane-to-methanol conversion by first-row
transition-metal oxide ions: ScO+, TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+,” J.
Am. Chem., 2000, 122, 12317-12326.
Yoshizawa, K.; Suzuki, A.; Shiota, Y.; Yamabe, T. “Conversion of methane to methanol on
diiron and dicopper enzyme models of methane monooxygenase: A theoretical study on aconcerted reaction pathway,” Bull. Chem. Soc. Jpn., 2000, 73, 815.
Yoshizawa, K.; Yumura, T.; Shiota, Y.; Yamabe, T. “Formation of an iron-oxo species upon
decomposition of dinitrogen oxide on a model of Fe-ZSM-5 zeolite,” Bull. Chem. Soc. Jpn.,
2000, 73, 29-36.
Yoshizawa, K.; Shiota, Y.; Kagawa, Y. “Energetics for the oxygen rebound mechanism ofalkane hydroxylation by the iron-oxo species of cytochrome P450,” Bull. Chem. Soc. Jpn.,
2000, 73, 2669-2673.
Yoshizawa, K.; Kamachi, T.; Shiota, Y. “A theoretical study of the dynamic behavior of alkanehydroxylation by a compound I model of cytochrome P450,” J. Am. Chem. Soc. 2001, 123,
9806-9816.
Ohta, T.; Kamachi, T.; Shiota, Y.; Yoshizawa, K. “A theoretical study of alcohol oxidation byferrate,” J. Org. Chem. 2001, 66, 4122-4131.
Yumura, T.; Shiota, Y.; Yoshizawa, K. “Reaction Pathways for the He, Li, and Li+ Penetrationsof the Benzene Ring,” JCPE Journal, 2001, 13, 169-176.

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【原著論文】	
 21

Shiota, Y.; Kondo, M.; Yoshizawa, K. “Role of molecular distortions in the spin-orbit
coupling between the singlet and triplet states of the 4π electron systems C 4H4, C5H5+, andC3H3-,” J. Chem. Phys. 2001, 115, 9243-9254.
Kondo, M.; Shiota, Y.; Yoshizawa, K. “Possible photoinduced spin transitions inbis(phenylmethylenyl)[2.2]paracyclophanes. A spin-orbit coupling study,” J. Phys. Chem. A
2002, 106, 7915-7920.
Shiota, Y.; Yoshizawa, K. “A spin-orbit coupling study on the spin inversion processes inthe direct methane-to-methanol conversion by FeO+,” J. Chem. Phys. 2003, 118, 5872-5879.
Kamachi, T.; Shiota, Y.; Ohta, T.; Yoshizawa, K. “Does the hydroperoxo species ofcytochrome P450 participate in olefin epoxidation with the main oxidant, compound I?
Criticism from density functional theory calculations,” Bull. Chem. Soc. Jpn., 2003, 76, 721732.
Yoshizawa, K.; Shiota, Y.; Kamachi, T. “Mechanistic proposals for direct benzenehydroxylation over Fe-ZSM-5 zeolite,” J. Phys. Chem. B 2003, 107, 11404-11410.
Shiota, Y.; Kihara, N.; Kamachi, T.; Yoshizawa, K. “A theoretical study of reactivity andregioselectivity in the hydroxylation of adamantane by ferrate(VI),” J. Org. Chem. 2003, 68,3958-3965.
Shiota, Y.; Yoshizawa, K. “QM/MM study of the mononuclear non-heme iron active site ofphenylalanine hydroxylase,” J Phys. Chem. B 2004, 108, 17226-17237.
Naka, A.; Ohnishi, H.; Miyahara, I.; Hirotsu, K.; Shiota, Y.; Yoshizawa, K.; Ishikawa, M.
“Silicon-carbon unsaturated compounds. 69, Reactions of silenes produced thermally frompivaloyl- and adamantoyltris (trimethylsilyl) silane with silyl-substituted butadiynes andenynes,” Organometallics, 2004, 23, 4277-4287.
Shiota, Y.; Yasunaga, M.; Naka, A.; Ishikawa, M.; Yoshizawa, K. “Theoretical study ofthermal isomerization of silacyclobutene to cyclopropene,” Organometallics, 2004, 23,4744-4749.
Shiota, Y.; Suzuki, K.; Yoshizawa, K. “Mechanism for the direct oxidation of benzene tophenol by FeO+,” Organometallics, 2005, 24, 3532-3538.
Kamachi, T.; Kihara, N.; Shiota, Y.; Yoshizawa, K. “Computational exploration of thecatalytic mechanism of dopamine β-monooxygenase: Modeling of its mononuclear copper
active sites”, Inorg. Chem. 2005, 44, 4226-4236.
Kojima, T.; Hayashi, K.-I.; Shiota, Y.; Tachi, Y.; Naruta, Y.; Suzuki, T.; Uezu, K.;
Yoshizawa, K. “Synthesis and characterization of ruthenium(II)-nitrile complexes withbisamide-tpa ligands (tpa = tris(2-pyridylmethyl)amine),” Bull. Chem. Soc. Jpn., 2005, 78,
2152-2158.
Shiota, Y.; Suzuki, K.; Yoshizawa, K. “QM/MM Study on the Catalytic Mechanism ofBenzene Hydroxylation over Fe-ZSM-5,” Organometallics 2006, 25, 3118-3123.
Yoshizawa, K.; Shiota, Y. “Conversion of methane to methanol at the mononuclear anddinuclear copper sites of particulate methane monooxygenase (pMMO): A DFT and
QM/MM study,” J. Am. Chem. Soc. 2006, 128, 9873-9881.
Yoshizawa, K.; Kihara, N.; Shiota, Y.; Seino, H.; Mizobe, Y. “DFT calculations of cubanetype Mo2Ru2S4 clusters. Stability of a possible dinitrogen cluster and an isolable acetonitrile
cluster,” Bull. Chem. Soc. Jpn., 2006, 79, 53-58.
Yoshizawa, K.; Kihara, N.; Kamachi, T.; Shiota, Y. “Catalytic mechanism of dopamine βmonooxygenase mediated by Cu(III)-oxo,” Inorg. Chem. 2006, 45, 3034-3041.
Kozlowski, P. M.; Shiota, Y.; Gomita, S.; Seino, H.; Mizobe, Y.; Yoshizawa, K. “DFT
analysis of cubane-type FeIr3S4 clusters. Dinitrogen binding and activation at the tetrahedral
Fe site,” Bull. Chem. Soc. Jpn., 2007, 80, 2323-2328.
Ito, Y.; Kondo, H.; Shiota, Y.; Yoshizawa, K. “Theoretical analysis of the reaction
mechanism of biotin carboxylase,” J. Chem. Theory Comput. 2008, 4, 366-374.
Hirai, Y.; Kojima, T.; Mizutani, Y.; Shiota, Y.; Yoshizawa, K.; Fukuzumi, S. “Rutheniumcatalyzed selective and efficient oxygenation of hydrocarbons with water as an oxygen
source,” Angew Chem. Int. Ed. 2008, 47, 5772-5776.

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【原著論文】	
 

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事項	
 

Kojima, T.; Noguchi, D.; Nakayama, T.; Inagaki, Y.; Shiota, Y.; Yoshizawa, K.; Ohkubo,
K.; Fukuzumi, S. “Synthesis and characterization of novel ferrocene-containing
pyridylamine ligands and their ruthenium(II) complexes: Electronic communication throughhydrogen-bonded amide linkage,” Inorg. Chem. 2008, 47, 886-895.
41 Inoue, T.; Shiota, Y.; Yoshizawa, K. “Quantum chemical approach to the mechanism for the
biological conversion of tyrosine to dopaquinone,” J Am. Chem. Soc. 2008, 130, 1689016897.
42 Tanaka, H.; Shiota, Y.; Matsuo, T.; Kawaguchi, H.; Yoshizawa, K. “DFT study on N2
activation by a hydride-bridged diniobium complex. N≡N Bond cleavage accompanied by H2
evolution,” Inorg. Chem. 2009, 48, 3875-3881.
43 Li, J.; Shiota, Y.; Yoshizawa, K. “Metal-ligand cooperation in H2 production and H2O
decomposition on a Ru(II) PNN complex: The role of ligand dearomatizationaromatization,” J. Am. Chem. Soc. 2009, 131, 13584-13585.
44 Shiota, Y.; Yoshizawa, K. “Comparison of the reactivity of bis(μ-oxo)CuIICuIII and CuIIICuIII
species to methane,” Inorg Chem. 2009, 48, 838-845.
45 Tsutsumi, H.; Sunada, Y.; Shiota, Y.; Yoshizawa, K.; Nagashima, H. “Nickel(II),Palladium(II), and Platinum(II) η3-Allyl Complexes Bearing a Bidentate Titanium(IV)Phosphinoamide Ligand: A Ti←M2 Dative Bond Enhances the Electrophilieity of the πAllyl,” Organometallics, 2009, 28, 1988-1991.
46 Shiota, Y.; Sato, D.; Juhász, G.; Yoshizawa, K. “Theoretical study of thermal spin transition
between the singlet state and the quintet state in the [Fe(2-picolylamine)3]2+ spin crossover
system,” J. Phys. Chem. A 2010, 114, 5862-5869.
47 Kojima, T.; Hirasa, N.; Noguchi, D.; Ishizuka, T.; Miyazaki, S.; Shiota, Y.; Yoshizawa, K.;
Fukuzumi, S. “Synthesis and characterization of ruthenium(II)-pyridylamine complexes withcatechol pendants as metal binding sites,” Inorg. Chem. 2010, 49, 3737-3745.
48 Kojima, T.; Hirai, Y.; Ishizuka, T.; Shiota, Y.; Yoshizawa, K.; Ikemura, K.; Ogura, T.;
Fukuzumi, S. “A low-spin ruthenium(IV)-oxo complex: Does the spin state have an impact
on the reactivity?,” Angew. Che. Int. Ed. 2010, 49, 8449-8453.
49 Sato, D.; Shiota, Y.; Juhász, G.; Yoshizawa, K. “Theoretical study of the mechanism ofvalence tautomerism in cobalt complexes,” J. Phys. Chem. A, 2010, 114, 12928-12935.
50 Ishizuka, T.; Sawaki, T.; Miyazaki, S.; Kawano, M.; Shiota, Y.; Yoshizawa, K.; Fukuzumi,
S.; Kojima, T. “Mechanistic insights into photochromic behavior of a ruthenium(II)- Pterincomplex,” Chem. Eur. J. 2011, 17, 6652-6662.
51 Ishizuka, T.; Tobita, K.; Yano, Y.; Shiota, Y.; Yoshizawa, K.; Fukuzumi, S.; Kojima, T.
“Proton-Coupled Electron Shuttling in a Covalently Linked Ruthenium-Copper
Heterodinuclear Complex,” J. Am. Chem. Soc. 2011, 133, 18570-18573.
52 Tanaka, H.; Kondo, Y.; Shiota, Y.; Naka, A.; Ishikawa, M.; Yoshizawa, K. “Theoretical
study on the formation of silacyclopropene from acylsilane and acetylene via silene-tosilylene rearrangement,” Organometallics, 2011, 30, 3160-3167.
53 Shiota, Y.; Herrera, J. M.; Juhász, G.; Abe, T.; Ohzu, S.; Ishizuka, T.; Kojima, T.;
Yoshizawa, K. “Theoretical study of oxidation of cyclohexane diol to adipic anhydride by[Ru(IV)(O)(tpa)(H2O)]2+ complex (tpa = tris(2-pyridylmethyl)amine),” Inorg. Chem. 2011,
50, 6200-6209.
Liu, T.; Dong, D.-P.; Kanegawa, S.; Kang, S.; Sato, O.; Shiota, Y.; Yoshizawa, K.; Hayami,
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S.; Wu, S.; He, C.; Duan, C.-Y. “Reversible Electron Transfer in a Linear {Fe2 Co}
Trinuclear Complex Induced by Thermal Treatment and Photoirraditaion,”	
 Angew. Chem.
Int. Ed., 2012, 51, 4367-4370.
Tanaka, H.; Shiota, Y.; Hori, K.; Naka, A.; Ishikawa, M.; Yoshizawa, K. “Substituent effects
55
in thermal reactions of a silene with silyl-substituted alkynes: A theoretical study,”
Organometallics, 2012, 31, 4737-4747.
Huang, S.-P.; Shiota, Y.; Yoshizawa, K. “DFT Study of the Mechanism for Methane56
Hydroxylation by Soluble Methane Monooxygenase (sMMO): Effects of Oxidation State,Spin State, and Coordination Number,” Dalton Tran., 2013, 42, 1011-1023.
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【原著論文】	
 57

Fukazawa, A.; Oshima, H.; Shiota, Y.; Takahashi, S.; Yoshizawa, K.; Yamaguchi, S.
“Thiophene-Fused Bisdehydro[12]annulene that Undergoes the [2+2] Alkyne Cycloaddition
by Either Light or Heat,” J. Am. Chem. Soc., 2013, 135, 1731-1734.
Mitome, H.; Ishizuka, T.; Shiota, Y.; Yoshizawa, K.; Kojima, T. “Heteronuclear RuIIAgI
complexes having a pyrroloquinolinequinone derivative as a bridging ligand,” Inorg. Chem.,
2013, 52, 2274-2276.
Sawaki, T.; Ishizuka, T.; Kawano, M.; Shiota, Y.; Yoshizawa, Y.; Kojima T. “Complete
Photochromic Structural Change of Ruthenium(II)-Diimine Complexes Based on the Controlof the Excited States by Metallation,” Chem. Eur. J., 2013, 19, 8978-8990.
Ishizuka, T.; Saegusa, Y.; Shiota, Y.; Ohtake, K.; Yoshizawa, K.; Kojima, T. “MultiplyFused Porphyrins̶Effects of Extended π-Conjugation on the Optical and Electrochemical
Properties,” Chem. Comm. 2013, 49, 5939-5941.
Shiota, Y.; Juhász, G.; Yoshizawa, K. “Role of Tyrosine Residue in Methane Activation at
the Dicopper Site of pMMO: A DFT Study,” Inorg. Chem., 2013, 52, 7907-7917.
Huang, S.-P.; Zhang, Q.; Shiota, Y.; Nakagawa, T.; Kuwabara, H.; Yoshizawa, K.; Adachi,
C. “Computational Prediction for Singlet- and Triplet-Transition Energies of ChargeTransfer Compounds,“ J. Chem. Theory Comput., 2013, 9, 3872-3877.
Li, Z.-Y.; Dai, J.-W.; Shiota, Y.; Yoshizawa, K.; Kanegawa, S.; Sato, O. “Multi-step spincrossover accompanied by symmetry breaking in an Fe III complex: Crystallographic
evidence and DFT studies,” Chem. Eur. J., 2013, 19, 12498-12952.
Liu, T.; Zheng, H.; Kang, S.; Shiota, Y.; Hayami, S.; Mito, M.; Sato, O.; Yoshizawa, K.;
Kanagawa, S.; Duan, C. “A light-induced spin crossover actuated single-chain magnet,“Nature Commun. 2013, 4, 2826.
P. K. Sajith; Shiota, Y.; Yoshizawa, K. “Role of acidic proton in the decomposition of NO
over dimeric Cu(I) active sites in Cu-ZSM-5 catalyst: A QM/MM study,” ACS Catal., 2014,
4, 2075-2085.
Ishizuka, T.; Ohzu, S. Kotani, H.; Shiota, Y.; Yoshizawa, K.; Kojima, T. “Hydrogen atom
abstraction reactions independent of C-H bond dissociation energies of organic substrates inwater: Significance of oxidant-substrate adduct formation”, Chem. Sci., 2014, 5, 1429-1436.
Kodera, M.; Tsuji, T.; Yasunaga, T.; Kawahara, Y.; Hirano, T.; Hitomi Y.; Nomura, T.;
Ogura, T.; Kobayashi, T.; P. K. Sajith, ; Shiota, Y.; Yoshizawa, K. “Roles of carboxylate
donors in O-O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a newcarboxylate-containing dinucleating ligand,” Chem. Sci., 2014, 5 2282-2292.
Kojima, T.: Kobayashi, R.; Ishizuka, T.; Yamakawa, S.; Kotani, H.; Nakanishi, T.; Ohkubo,
K.; Shiota, Y.; Yoshizawa, K.; Fukuzumi, S. “Binding of Scandium Ions to
Metalloporphyrin-Flavin Complexes for Long-Lived Charge Separation,” Chem. Eur. J.,
2014, 20, 15518-15532.
Yao, Z.-S.; Mito, M.; Kamachi, T.; Shiota, Y.; Yoshizawa, K.; Azuma, N.; Miyazaki, Y.;
Takahashi, K.; Zhang, K.; Nakanishi, T.; Kang, S.; Kanegawa, S.; O. Sato “MolecularMotor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex”,
Nature Chem., 2014, 6, 1079-1083.
Ohzu, S.; Ishizuka, T.; Kotani, H.; Shiota, Y.; Yoshizawa, K.; Kojima, T. “A Tetranuclear
Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States”, Inorg.
Chem., 2014, 53, 12677-12679.
Zang, M.; Sonoda, T.; Shiota, Y.; Mishima, M.; Yanai, H.; Fujita, M.; Taguchi, T. “Gasphase acidity of 1,1-bis(trifluoromethanesulfonyl)propane derivatives and related
compounds: Experimental and theoretical studies,” J. Phys. Org. Chem., 2015, 28, 181-86.
Kang, S.; Zheng, H.; Liu, T.; Hamachi, K.; Kanegawa, S.; Sugimoto, K.; Shiota, Y.;
Hayami, S.; Mito, M.; Nakamura, T.; Baker, M. L.; Nojiri, H.; Yoshizawa, K.; C. Duan, C.;
Sato, O. “A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage,” Nature
Commun., 2015, 6, 5955/1-6. DOI:10.1038/ncomms6955
Kotani, H.; Kaida, S.; Ishizuka, T.; Sakaguchi, M.; Ogura, T.; Shiota, Y.; Yoshizawa, K.;
Kojima, T. "Formation and Characterization of a Reactive Chromium(V)-Oxo Complex: A
Mechanistic Insight into Hydrogen-Atom Transfer Reactions" Chem. Sci., 2015, 6, 945-955.
DOI:10.1039/C4SC02285H

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【原著論文】	
 74

Mitome, H.; Ishizuka, T. Shiota, Y.; Yoshizawa, K.; Kojima, T. “Controlling the Redox
Properties of a Pyrroloquinolinequinone (PQQ) Derivative in a Ruthenium(II) Coordination
Sphere,” Dalton Trans., 2015, 44, 3151-3158. DOI:10.1039/C4DT03358B
Shiota, Y.; Takahashi, S.; Ohzu, S.; Ishizuka, T.; Kojima, T.; Yoshizawa, K. “ Mechanistic
Study of Methanol Oxidation by RuIV–oxo complexes,” J. Porphyrins Phthalocyanines.,
2015, 19, 417-426. DOI:10.1142/S1088424615500285
Suzuki, T.; Tanaka, H.; Shiota, Y.; Sajith, P. K.; Arikawa, Y.; Yoshizawa, K. “ProtonAssisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex,” Inorg. Chem.,
2015, 54, 7181−7191. DOI: 10.1021/acs.inorgchem.5b00394
Sugimoto, H; Mikami, A.; Kai, K.; Sajith, P. K.; Shiota, Y.; Yoshizawa, K.; Asano, K.;
Suzuki, T. Itoh, S. “Cis -1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle ofOsmium(III) and Osmium(V) Centers: OsV(O)(NHTs) Active Oxidant with a Macrocyclic
Tetradentate Ligand,” Inorg. Chem., 2015, 54, 7073−7082. DOI:
10.1021/acs.inorgchem.5b01083
Kotani, H.; Sugiyama, T. Ishizuka, T.; Shiota, Y.; Yoshizawa, K.; Kojima, T. “RedoxNoninnocent Bhavior of Tris(2-pyridylmethyl)amine Bound to Lewis Acidic Rh(III) Ion
Induced by C-H Deprotonation” J. Am. Chem. Soc., 2015, 137, 11222-11225.
DOI: 10.1021/jacs.5b06237
Sunada, Y.; Ishida, S.; Hirakawa, F.; Shiota, Y.; Yoshizawa, K.; Kanegawa, S.; Sato, O.;
Nagashima, H.; Iwamoto, T. “Persistent four-coordinate iron-centered radical stabilized by
π-donation” Chem. Sci., 2015, 6, 191-198. DOI: 10.1039/C5SC02601F
Su S.-Q.; Kamachi, T.; Yao, A.-S.; Huang, Y.-G.; Shiota, Y.; Yoshizawa, K.; Azuma, N.;
Miyazaki, Y.; Nakano, M.; Maruta, G.; Takeda, S.; Kang, S.; Kanegawa, S.; Sato, O.
“Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of acobalt(II) complex” Nature Commun. 2015, 6, 8810. DOI: 10.1038/ncomms9810
Kang, S.; Shiota, Y.; Kariyazaki, A.; Kanegawa, S.; Yoshizawa, K.; Sato, O.
“Heterometallic FeIII/K coordination polymer with a wide thermal hysteretic spin transition
around room temperature” Chem. Eur. J., 2016, 22, 532-538. DOI:	
 10.1002/chem.201503392
Ishizuka, T.; Watanabe, A.; Kotani, H.; Hong, D.; Satonaka, K.; Wada, T.; Shiota, Y.;
Yoshizawa, K.; Ohara, K.; Yamaguchi, K.; Kato, S.; Fukuzumi, S.; Kojima, T.
“Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethylamine
Complex” Inorg. Chem. 2016, 55, 1154-1164. DOI: 10.1021/acs.inorgchem.5b02336
Takahashi, K.; Kawamukai, K.; Okai, M.; Mochida, T.; Sakurai, T.; Ohta, H.; Yamamoto,T.; Einaga, Y.; Shiota, Y.; Yoshizawa, K. “A new family of anionic FeIII spin crossovercomplexes featuring a weak-field N2O4 coordination octahedron.” Chem. Eur. J., 2016, 22,1253-1257. DOI:10.1002/chem.201504883
Yoshimoto, K.; Yatabe T.; Matsumoto, M.; Robertson, A.; Nakai, H.; Tanaka, H.; Kamachi,K.; Shiota, Y.; Yoshizawa, K.; Asazawa, K. Tanaka, H.; Ogo, S. “Synthesis and Structure ofa Water-soluble µ-η 1:η 1-N2 Dinuclear RuII Complex with a Polyamine Ligand” Chem. Lett.
2016, 45, 149-151. DOI:10.1246/cl.151004
Itoyama, S.; Doitomi, K.; Kamachi, T.; Shiota, Y.; Yoshizawa, K. “Possible Peroxo State of
the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum
Mechanics and Molecular Mechanics Calculations” Inorg. Chem. 2016, 55, 2771-2775.
DOI: 10.1021/acs.inorgchem.5b02603
Kodera, M.; Ishiga, S.; Tsuji, T.; Sakurai, K.; Hitomi, Y.; Shiota, Y.; P. K. Sajith;
Yoshizawa, K.; Mieda, K.; Ogura, T. “Formation and High Reactivity of the anti-Dioxo
Form of High-Spin µ-Oxodioxodiiron(IV) as the Active Species That Cleaves Strong C-H
Bonds” Chem. Eur. J. 2016, 22, 1-14. DOI: 10.1002/chem.201600048
Fujita, Y.; Abe, M.; Shiota, Y.; Suzuki, T.; Yoshizawa, K. “Computational Study of
Cyclobutane-1,3-diylidene Dicarbenes: Ground-State Spin Multiplicity and New Strategy
Toward the Synthesis of Bicyclo[1.1.0]but-1(3)-enes” Bull. Chem. Soc. Jpn., 2016, 89, 770778. DOI: 10.1246/bcsj.20160051

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研究業績等	 様式− ２	
 
	
 
氏名	
  塩田	
  淑仁	
  	
 
	
 

平成28年	
  7月20日現在	
 

区分	
 

番号	
 

事項	
 

【原著論文】	
 88

Huang, Y.-G.; Shiota, Y.; Wu, M.-Y.; Su, S.-Q.; Yao, Z.-S.; Kang, S.; Kanegawa, S.; Li, G.L.; Wu, S.-Q.; Kamachi, T.; Yoshizawa, K.; Ariga, K.; Hong, M.-C.; Sato, O. “Superior
thermoelasticity and shape-memory nanopores in a porous supramolecular organic
framework”, Nature Commun. 2016, 7, 11564. DOI: 10.1038/ncomms11564
Murata, S.; Takahashi, K.; Sakurai, T.; Ohta, H.; Yamamoto, T.; Einaga, Y.; Shiota, Y.;
Yoshizawa. K. “The Role of Coulomb Interactions for Spin Crossover Behaviors and Crystal
Structural Transformation in Novel Anionic Fe(III) Complexes from a π-Extended ONO
Ligand” Crystals 2016, 6, 49. DOI:10.3390/cryst6050049
Mitome, H.; Ishizuka, T.; Kotani, H.; Shiota, Y.; Yoshizawa, K.; Kojima, T. “Mechanistic
Insights into C-H Oxidations by Ruthenium(III)-Pterin Complexes: Impact of Basicity of thePterin Ligand and Electron Ac-ceptability of the Metal Center on the Transition States” J.
Am. Chem. Soc., 2016, 138, July 12. DOI: 10.1021/jacs.6b03785
Koide. T.; Takesue, M.; Murafuji, T.; Satomi, K.; Suzuki, Y.; Kawamata, J.; Terai, T.;
Suzuki, M.; Yamada, H.; Shiota, Y.; Yoshizawa, K.; Tani F. “An Azulene-Fused Tetracene
Diimide with a Small HOMO–LUMO Gap”	
 ChemPlusChem 2016, 81, DOI:
10.1002/cplu.201600356
Kato, S.-I; Kijima, T.; Shiota, Y.; Yoshihara, T.; Tobita, S.; Yoshizawa, K.; Nakamura, Y.
“Push‒Pull Fluorenones and Benzazulenequinones: Regioselective [4 + 2] and [2 + 2]
Cycloadditions of Benzopentalenequinone Derivative and Alkynes Bearing an Aniline
Moiety” Tetrahedron Lett. 2016, 57, 4604-4607. DOI: 10.1016/j.tetlet.2016.09.002
Shimoyama, Y.; Ishizuka, T.; Kotani, H.; Shiota, Y.; Yoshizawa, K.; Mieda, K.; Ogura, T.;
Okajima, T.; Nozawa, S.; Kojima, T. “A Ruthenium(III)-Oxyl Complex Bearing Strong
Radical Character”, Angew Chem. Int. Ed. 2016, in press.

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研究業績等	 様式− ２	
 
	
 
氏名	
  塩田	
  淑仁	
  	
 
	
 

平成28年	
  7月20日現在	
 

区分	
 

番号	
 

【特許】	
 
【総説・解説】	
 1

総説	
  メタン活性化-電子状態理論からのアプローチ- 触媒55巻3号

【著書】	
 

1

【招待講演】	
 	
 1

山口兆, 増田秀樹, 榊茂好編、塩田淑仁, 吉澤一成、三共出版、錯体化学選書１０	
 金属錯体の量子•計算化学、2014、529ページ、（３章	  “金属錯体の構造、反応性および生物無機化学反応”195-318ページ）
	
 密度汎関数理論による触媒・酵素反応へのアプローチ、第２回物質合成シンポジウ
ム、2007年1月15日、京都	
 理論化学は酵素反応をどこまで明らかにできるのか？-数原子のモデルから数万原子の現実系への拡張、第46回日本生物物理学会、2008年12月3日〜12月5日、福岡	
 	
 金属錯体のスピン交差に関する理論的研究、九重分光セミナー2010、2010年7月30
日、大分	
 
	
 高原子価金属オキソ種の電子状態とその反応性に関する量子化学計算、第６回稲盛
フロンティア研究講演会、2011 年１月５日、福岡	
 分 担 	
 大規模密度汎関数計算による生体化学反応へのアプローチ、○吉澤一成、塩田淑仁、科学研究費基盤研究(B)、2002年度-2004年度、10,700千円	
 分 担 	
 量子化学計算による生物無機化学の新たな展開、○吉澤一成、塩田淑仁、科学研究費基盤研究(B)、2006年度-2008年度、14,900千円	
 代 表 	
 銅タンパク質による酸素活性化と量子化学計算の新展開、○塩田淑仁、科学研究費若手研究(B)	
 2009-2012、4,160千円	
 分 担 動的キラリティー制御を基盤とする新規キラルシステムの開発：らせんダイナ
ミクスと分子素子機能、○古野裕史、塩田淑仁、五島健太、九州大学G-COEプログラ
ム科研費、2009年度、1,500千円	
 
代 表 	
 	
 バイオフォトニクスのためのホローファイバの構造設計と機能制御、○塩田
淑仁、徳田陽明、京都大学化学研究所（化学関連分野の深化・連携を基軸とする先端・学際研究拠点）、2010年度、1,200千円	
 分 担 量子化学計算による人工変異酵素の設計と反応制御○吉澤一成、塩田淑仁、蒲池高志、科学研究費基盤研究(A)	
 2010年度-2014年度、38,090千円	
 代 表 	
 酵素触媒反応の原動力となる金属活性種と量子化学計算の新展開、○塩田淑
仁、科学研究費基盤研究(C)	
 2013 年度-2015 年度、4,100 千円	
 代 表 	
 鉄と銅を基軸とした酸素活性化触媒の理論研究、○塩田淑仁、科学研究費基盤研究(C)	
 2016 年度-2020 年度、4,550 千円	 	  理論化学	  計算化学	  触媒化学	 2

34【競争的資金取得
状況】	
 【研究分野】	
 

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