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2019

Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives

Abdel-Rahman, M. A., Al-Hashimi, N., Shibl, M. F., Yoshizawa, K. & El-Nahas, A. M., Dec 1 2019, In : Scientific reports. 9, 1, 4535.

Research output: Contribution to journalArticle

Open Access
Biofuels
Hot Temperature
Alcohols
Renewable Energy
Temperature
2017

Efficient 1H NMR chiral discrimination of sulfoxides caused by the dynamic nature of (R,R)-3′,3″-biBINOL

Kawanami, T., Ishizuka, K., Furuno, H., Shiota, Y., Yoshizawa, K. & Inanaga, J., Nov 15 2017, In : Tetrahedron Asymmetry. 28, 11, p. 1587-1590 4 p.

Research output: Contribution to journalArticle

Sulfoxides
Chirality
chirality
Discrete Fourier transforms
Dimers
2019

Iron complex of a quadruply fused porphyrin: Synthesis, structure and redox properties

Ishizuka, T., Komamura, K., Saegusa, Y., Tanaka, S., Shiota, Y., Yoshizawa, K. & Kojima, T., Jan 1 2019, (Accepted/In press) In : Journal of Porphyrins and Phthalocyanines.

Research output: Contribution to journalArticle

Porphyrins
Iron
Ligands
Oxidation
Electrolysis

Formation of a Ruthenium(V) - Imido Complex and the Reactivity in Substrate Oxidation in Water through the Nitrogen Non-Rebound Mechanism

Ishizuka, T., Kogawa, T., Makino, M., Shiota, Y., Ohara, K., Kotani, H., Nozawa, S., Adachi, S. I., Yamaguchi, K., Yoshizawa, K. & Kojima, T., Oct 7 2019, In : Inorganic chemistry. 58, 19, p. 12815-12824 10 p.

Research output: Contribution to journalArticle

Ruthenium
ruthenium
Nitrogen
reactivity
nitrogen

Redox behaviour of the β-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand

Hashimoto, K., Koide, T., Okawara, T., Shimakoshi, H., Hori, Y., Shiota, Y., Yoshizawa, K. & Hisaeda, Y., Jan 1 2019, In : Dalton Transactions. 48, 3, p. 872-881 10 p.

Research output: Contribution to journalArticle

Cobalt
Hydrogenation
Ligands
Anions
Electrons
Molecular oxygen
Methane
Oxidation
Hydroxylation
Isomerization
2016

Thermal behavior of benzobis(tetraethyldisilacyclobutene)

Naka, A., Yoshizawa, K. & Ishikawa, M., Mar 2016, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 71, 3, p. 227-230 4 p.

Research output: Contribution to journalArticle

Molecules
Silicon
Thermolysis
Autoclaves
Isomers
2017

メタン活性化を目指したインフォマティクス

Translated title of the contribution: Catalyst Informatics on Methane Activation on Various Metal Alloys蒲池高志, 斎藤雅史, 辻雄太 & 吉澤一成, 2017, In : Journal of Computer Chemistry, Japan. 16, 5, p. 147-148 2 p.

Research output: Contribution to journalArticle

Methane
Screening
Metals
Chemical activation
Catalysts
2016
12 Citations (Scopus)
Conformations
Cinchona Alkaloids
costs
Imines
Alkylation
14 Citations (Scopus)

A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-Field N2O4 Coordination Octahedron

Takahashi, K., Kawamukai, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y. & Yoshizawa, K., Jan 22 2016, In : Chemistry - A European Journal. 22, 4, p. 1253-1257 5 p.

Research output: Contribution to journalArticle

Ligands
Magnetic susceptibility
Discrete Fourier transforms
Anions
Negative ions
6 Citations (Scopus)

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

Murata, S., Takahashi, K., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y. & Yoshizawa, K., May 1 2016, In : Crystals. 6, 5, 49.

Research output: Contribution to journalArticle

Coulomb interactions
Anions
crossovers
Negative ions
Ligands
1 Citation (Scopus)

DFT Study on the pH Dependence of the Reactivity of Ferrate(VI)

Kamachi, T., Miyanishi, M. & Yoshizawa, K., Jan 1 2016, Ferrites and Ferrates: Chemistry and Applications in Sustainable Energy and Environmental Remediation. Kim, H., Varma, R. S., Doong, R., Doong, R., Kim, H., Sharma, V. K. & Dionysiou, D. D. (eds.). American Chemical Society, p. 473-487 15 p. (ACS Symposium Series; vol. 1238).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Density functional theory
Oxidants
Water
Methanol
Chemical activation
11 Citations (Scopus)
Alkenes
Catalysis
Hydrogenation
Iron
Chemical activation
2018
4 Citations (Scopus)

Formation and Isolation of a Four-Electron-Reduced Porphyrin Derivative by Reduction of a Stable 20π Isophlorin

Suzuki, W., Kotani, H., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Feb 12 2018, In : Angewandte Chemie - International Edition. 57, 7, p. 1973-1977 5 p.

Research output: Contribution to journalArticle

Porphyrins
Derivatives
Electrons
Conformations
Protons
15 Citations (Scopus)

Disilaruthena- and Ferracyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes

Sunada, Y., Ogushi, H., Yamamoto, T., Uto, S., Sawano, M., Tahara, A., Tanaka, H., Shiota, Y., Yoshizawa, K. & Nagashima, H., Mar 21 2018, In : Journal of the American Chemical Society. 140, 11, p. 4119-4134 16 p.

Research output: Contribution to journalArticle

Hydrogenation
Cyanides
Alkenes
Olefins
Ligands
2016
85 Citations (Scopus)

Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes

Tanaka, H., Nishibayashi, Y. & Yoshizawa, K., May 17 2016, In : Accounts of Chemical Research. 49, 5, p. 987-995 9 p.

Research output: Contribution to journalArticle

Nitrogen fixation
Coordination Complexes
Ammonia
Transition metals
Molybdenum
2017
8 Citations (Scopus)

Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons

Tsuji, Y. & Yoshizawa, K., May 4 2017, In : Journal of Physical Chemistry C. 121, 17, p. 9621-9626 6 p.

Research output: Contribution to journalArticle

Hydrocarbons
Quantum interference phenomena
hydrocarbons
interference
Molecular electronics
3 Citations (Scopus)

Computational approach to nitrogen fixation on molybdenum–dinitrogen complexes

Tanaka, H. & Yoshizawa, K., Jan 1 2017, Topics in Organometallic Chemistry. Springer Verlag, p. 171-196 26 p. (Topics in Organometallic Chemistry; vol. 60).

Research output: Chapter in Book/Report/Conference proceedingChapter

Nitrogen fixation
Bearings (structural)
Reaction intermediates
Coordination Complexes
Metal complexes
12 Citations (Scopus)
Gems
Alkenes
Olefins
Styrenes
Cyclopropanes
2018
5 Citations (Scopus)

Contribution of Coulomb Interactions to a Two-Step Crystal Structure Phase Transformation Coupled with a Significant Change in Spin Crossover Behavior for a Series of Charged FeII Complexes from 2,6-Bis(2-methylthiazol-4-yl)pyridine

Takahashi, K., Okai, M., Mochida, T., Sakurai, T., Ohta, H., Yamamoto, T., Einaga, Y., Shiota, Y., Yoshizawa, K., Konaka, H. & Sasaki, A., Feb 5 2018, In : Inorganic chemistry. 57, 3, p. 1277-1287 11 p.

Research output: Contribution to journalArticle

Coulomb interactions
Sulfur
phase transformations
Cations
Enthalpy
1 Citation (Scopus)

NH Tautomerism of a Quadruply Fused Porphyrin: Rigid Fused Structure Delays the Proton Transfer

Saegusa, Y., Ishizuka, T., Shiota, Y., Yoshizawa, K. & Kojima, T., Jan 11 2018, In : Journal of Physical Chemistry B. 122, 1, p. 316-327 12 p.

Research output: Contribution to journalArticle

Pyrroles
Proton transfer
Porphyrins
rigid structures
porphyrins
2016
8 Citations (Scopus)

Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by Chirality-Assisted Preparative Method

Kanegawa, S., Shiota, Y., Kang, S., Takahashi, K., Okajima, H., Sakamoto, A., Iwata, T., Kandori, H., Yoshizawa, K. & Sato, O., Nov 2 2016, In : Journal of the American Chemical Society. 138, 43, p. 14170-14173 4 p.

Research output: Contribution to journalArticle

Chirality
Electrons
Polarization
Ligands
Crystals
10 Citations (Scopus)
Pterins
Ruthenium
Alkalinity
Electron transitions
Protons
2019
4 Citations (Scopus)

Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water

Higuchi, C., Tanaka, H. & Yoshizawa, K., Jan 5 2019, In : Journal of Computational Chemistry. 40, 1, p. 164-171 8 p.

Research output: Contribution to journalArticle

Epoxy Resins
Epoxy Resin
Adhesives
Adhesion
Silica
6 Citations (Scopus)

Molybdenum-Catalyzed Ammonia Formation Using Simple Monodentate and Bidentate Phosphines as Auxiliary Ligands

Ashida, Y., Arashiba, K., Tanaka, H., Egi, A., Nakajima, K., Yoshizawa, K. & Nishibayashi, Y., Jul 15 2019, In : Inorganic chemistry. 58, 14, p. 8927-8932 6 p.

Research output: Contribution to journalArticle

Phosphines
Molybdenum
Ammonia
phosphines
molybdenum

An azulene-based chiral helicene and its air-stable cation radical

Narita, M., Teraoka, T., Murafuji, T., Shiota, Y., Yoshizawa, K., Mori, S., Uno, H., Kanegawa, S., Sato, O., Goto, K. & Tani, F., Jan 1 2019, In : Bulletin of the Chemical Society of Japan. 92, 11, p. 1867-1873 7 p.

Research output: Contribution to journalArticle

Open Access
Cations
Paramagnetic resonance
Air
Oxidation
Enantiomers
2018
3 Citations (Scopus)

Interaction of SrO-terminated SrTiO3 surface with oxygen, carbon dioxide, and water

Staykov, A., Fukumori, S., Yoshizawa, K., Sato, K., Ishihara, T. & Kilner, J., Jan 1 2018, In : Journal of Materials Chemistry A. 6, 45, p. 22662-22672 11 p.

Research output: Contribution to journalArticle

Carbon Dioxide
Carbon dioxide
Oxygen
Water
Molecular oxygen
2017
44 Citations (Scopus)

Roles of Zeolite Confinement and Cu-O-Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites

Mahyuddin, M. H., Staykov, A., Shiota, Y., Miyanishi, M. & Yoshizawa, K., Jun 2 2017, In : ACS Catalysis. 7, 6, p. 3741-3751 11 p.

Research output: Contribution to journalArticle

Zeolites
Methane
Methanol
Density functional theory
Hydroxylation
2016
22 Citations (Scopus)

Superior thermoelasticity and shape-memory nanopores in a porous supramolecular organic framework

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., May 11 2016, In : Nature communications. 7, 11564.

Research output: Contribution to journalArticle

Nanopores
thermoelasticity
Thermoelasticity
Shape memory effect
Porous materials
7 Citations (Scopus)

Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin

Morita, Y., Oohora, K., Mizohata, E., Sawada, A., Kamachi, T., Yoshizawa, K., Inoue, T. & Hayashi, T., Feb 1 2016, In : Inorganic Chemistry. 55, 3, p. 1287-1295 9 p.

Research output: Contribution to journalArticle

myoglobin
Myoglobin
Cyanides
cyanides
Heme
2017
6 Citations (Scopus)

Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents

Suzuki, W., Kotani, H., Ishizuka, T., Ohkubo, K., Shiota, Y., Yoshizawa, K., Fukuzumi, S. & Kojima, T., Jan 1 2017, In : Chemistry - A European Journal. 23, 19, p. 4669-4679 11 p.

Research output: Contribution to journalArticle

Porphyrins
Hydrogen bonds
Thermodynamics
Electrons
Acetone
32 Citations (Scopus)

Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: A dual heterogeneous catalyst for formic acid/CO2-mediated chemical hydrogen delivery/storage

Mori, K., Masuda, S., Tanaka, H., Yoshizawa, K., Che, M. & Yamashita, H., Jan 1 2017, In : Chemical Communications. 53, 34, p. 4677-4680 4 p.

Research output: Contribution to journalArticle

formic acid
Aniline Compounds
Formic acid
Aniline
Catalyst supports
12 Citations (Scopus)

Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(III) centre

Fujita, D., Sugimoto, H., Shiota, Y., Morimoto, Y., Yoshizawa, K. & Itoh, S., Jan 1 2017, In : Chemical Communications. 53, 35, p. 4849-4852 4 p.

Research output: Contribution to journalArticle

Amination
Rhodium
Ligands
Electrons
Xanthenes
2018
4 Citations (Scopus)

Combined theoretical and experimental study on alcoholysis of amides on CeO2 surface: A catalytic interplay between Lewis acid and base sites

Kamachi, T., Siddiki, S. M. A. H., Morita, Y., Rashed, M. N., Kon, K., Toyao, T., Shimizu, K. I. & Yoshizawa, K., Apr 1 2018, In : Catalysis Today. 303, p. 256-262 7 p.

Research output: Contribution to journalArticle

Lewis Bases
Lewis Acids
Amides
Catalysts
Acids
2016
9 Citations (Scopus)

A Square-Planar Complex of Platinum(0)

Takeuchi, K., Taguchi, H. O., Tanigawa, I., Tsujimoto, S., Matsuo, T., Tanaka, H., Yoshizawa, K. & Ozawa, F., Jan 1 2016, In : Angewandte Chemie - International Edition. 55, 49, p. 15347-15350 4 p.

Research output: Contribution to journalArticle

Platinum
Geometry
Ligands
Discrete Fourier transforms
Pyridine
2019

Computational Study on the Light-Induced Oxidation of Iridium-Aqua Complex to Iridium-Oxo Complex over WO3(001) Surface

Ikeda, K., Mahyuddin, M. H., Shiota, Y., Staykov, A., Matsumoto, T., Ogo, S. & Yoshizawa, K., Jan 1 2019, (Accepted/In press) In : Inorganic chemistry.

Research output: Contribution to journalArticle

Iridium
iridium
Oxidation
oxidation
Conduction bands

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones: Via first-principles studies

Haidar, E. A., Tawfik, S. A., Stampfl, C., Hirao, K., Yoshizawa, K., El-Demerdash, S. H., Nakajima, T. & El-Nahas, A. M., Jan 1 2019, In : Physical Chemistry Chemical Physics. 21, 32, p. 17859-17867 9 p.

Research output: Contribution to journalArticle

Hydroquinones
azulene
electronics
Oxidation
oxidation
2017
22 Citations (Scopus)

TiO2-Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols

Toyao, T., Siddiki, S. M. A. H., Touchy, A. S., Onodera, W., Kon, K., Morita, Y., Kamachi, T., Yoshizawa, K. & Shimizu, K. I., Jan 1 2017, In : Chemistry - A European Journal. 23, 5, p. 1001-1006 6 p.

Research output: Contribution to journalArticle

Carboxylic Acids
Carboxylic acids
Hydrogenation
Alcohols
Catalysts
2019

Giant anisotropic thermal expansion actuated by thermodynamically assisted reorientation of imidazoliums in a single crystal

Yao, Z. S., Guan, H., Shiota, Y., He, C. T., Wang, X. L., Wu, S. Q., Zheng, X., Su, S. Q., Yoshizawa, K., Kong, X., Sato, O. & Tao, J., Dec 1 2019, In : Nature communications. 10, 1, 4805.

Research output: Contribution to journalArticle

Open Access
retraining
Thermal expansion
thermal expansion
Hot Temperature
Single crystals
2017
9 Citations (Scopus)

Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex

Yao, Z. S., Wu, S. Q., Kitagawa, Y., Su, S. Q., Huang, Y. G., Li, G. L., Ni, Z. H., Nojiri, H., Shiota, Y., Yoshizawa, K., Kang, S., Kanegawa, S. & Sato, O., Jan 1 2017, In : Angewandte Chemie - International Edition. 56, 3, p. 717-721 5 p.

Research output: Contribution to journalArticle

Cobalt
Magnetic susceptibility
Oxalates
Single crystals
Angular momentum
2016
33 Citations (Scopus)

Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethylamine Complex

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., Feb 1 2016, In : Inorganic Chemistry. 55, 3, p. 1154-1164 11 p.

Research output: Contribution to journalArticle

Oxidation
oxidation
Water
Oxidants
water
2017
19 Citations (Scopus)

An Azulene-Fused Tetracene Diimide with a Small HOMO–LUMO Gap

Koide, T., Takesue, M., Murafuji, T., Satomi, K., Suzuki, Y., Kawamata, J., Terai, K., Suzuki, M., Yamada, H., Shiota, Y., Yoshizawa, K. & Tani, F., Aug 1 2017, In : ChemPlusChem. 82, 7, p. 1010-1014 5 p.

Research output: Contribution to journalArticle

Electronic properties
Photons
azulene
naphthacene
2016
1 Citation (Scopus)
Hysteresis
Polymers
Thiosemicarbazones
Cations
Hydrogen bonds
2017
1 Citation (Scopus)

Electrical conductivity of dithiophene-based diblock molecular junctions

El-Nahas, A. M., Gamea, A., El-Hendawy, M. M. & Yoshizawa, K., Jan 1 2017, In : Computational and Theoretical Chemistry. 1099, p. 64-74 11 p.

Research output: Contribution to journalArticle

Electric Conductivity
thiols
electrical resistivity
rectification
Hamiltonians
2016
2 Citations (Scopus)

Synthesis and structure of a water-soluble μ-η1: η1-N2 dinuclear RuII complex with a polyamine ligand

Yoshimoto, K., Yatabe, T., Matsumoto, T., Robertson, A., Nakai, H., Tanaka, H., Kamachi, T., Shiota, Y., Yoshizawa, K., Asazawa, K., Tanaka, H. & Ogo, S., Jan 1 2016, In : Chemistry Letters. 45, 2, p. 149-151 3 p.

Research output: Contribution to journalArticle

X ray analysis
Polyamines
Stretching
Raman spectroscopy
Chemical activation
2019

Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical

Abdel-Rahman, M. A., El-Gogary, T. M., Al-Hashimi, N., Shibl, M. F., Yoshizawa, K. & El-Nahas, A. M., Dec 1 2019, In : Scientific reports. 9, 1, 15361.

Research output: Contribution to journalArticle

Open Access
Biofuels
Thermodynamics
1-Butanol
methyl radical
methyl cellosolve
2016
7 Citations (Scopus)

Persistent four-coordinate iron-centered radical stabilized by π-donation

Sunada, Y., Ishida, S., Hirakawa, F., Shiota, Y., Yoshizawa, K., Kanegawa, S., Sato, O., Nagashima, H. & Iwamoto, T., Jan 1 2016, In : Chemical Science. 7, 1, p. 191-198 8 p.

Research output: Contribution to journalArticle

Iron
Hot Temperature
nonacarbonyl diiron
10 Citations (Scopus)

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

Kodera, M., Ishiga, S., Tsuji, T., Sakurai, K., Hitomi, Y., Shiota, Y., Sajith, P. K., Yoshizawa, K., Mieda, K. & Ogura, T., Apr 18 2016, In : Chemistry - A European Journal. 22, 17, p. 5924-5936 13 p.

Research output: Contribution to journalArticle

Alkanes
Oxidants
Paraffins
Substrates
Toluene
7 Citations (Scopus)
Stereochemistry
Platinum
Nickel
Transition metals
Unsaturated compounds
5 Citations (Scopus)

Energetic mechanism of cytochrome c-cytochrome c oxidase electron transfer complex formation under turnover conditions revealed by mutational effects and docking simulation

Sato, W., Hitaoka, S., Inoue, K., Imai, M., Saio, T., Uchida, T., Shinzawa-Itoh, K., Yoshikawa, S., Yoshizawa, K. & Ishimori, K., Jul 15 2016, In : Journal of Biological Chemistry. 291, 29, p. 15320-15331 12 p.

Research output: Contribution to journalArticle

Electron Transport Complex IV
Cytochromes c
Static Electricity
Free energy
Electrons