Search results for: Yoshihide Nakao

Items from 1 to 20 out of 51 results

article

Theoretical study on steric deconjugation of poly(3-hexylthiophene) through bromination

Hideo Ando, Senku Tanaka, Kouichi Matsumoto, Yoshihide Nakao

Chemical Physics Letters > 2017 > 687 > C > 60-65

In poly(3-hexylthiophene) (P3HT), it is suggested that bromination disturbs the π conjugation and reduces the carrier mobility. To investigate the deconjugation mechanism, we theoretically studied a key flexibility of the Br-P3HT backbone, namely inter-ring SCCS dihedral torsion, in terms of potential energy curve, geometry-based aromaticity index, and decomposed energies of inter-monomer interaction...

article

Photo absorption of $p$ ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

Kenji Hirano, Hiroshi Nakano, Yoshihide Nakao, Hirofumi Sato, more

Journal of Computational Chemistry > 38 > 18 > 1567 - 1573

Photo absorption properties of p‐coumaric acid, the chromophore of photoactive yellow protein, in aqueous solution were investigated by means of reference interaction site model self‐consistent field with spatial electron density distribution (RISM‐SCF‐SEDD) method. RISM‐SCF‐SEDD is a combination methodology of electronic structure theory and statistical mechanics for molecular liquids. Here, time‐dependent...

chapter

UTChem — A Program for ab initio Quantum Chemistry

Takeshi Yanai, Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, more

Lecture Notes in Computer Science > Computational Science — ICCS 2003 > Australian Track > 84-95

UTChem is a quantum chemistry software developed by Hirao’s group at the University of Tokyo. UTChem is a research product of our work to develop new and better theoretical methods in quantum chemistry.

article

Synthesis and Structure–Property Relationships of 2,2′‐Bis(benzo[b]phosphole) and 2,2′‐Benzo[b]phosphole–Benzo[b]heterole Hybrid π Systems

Yukiko Hayashi, Yoshihiro Matano, Kayo Suda, Yoshifumi Kimura, more

Chemistry – A European Journal > 18 > 50 > 15972 - 15983

The first comprehensive study of the synthesis and structure–property relationships of 2,2′‐bis(benzo[b]phosphole)s and 2,2′‐benzo[b]phosphole–benzo[b]heterole hybrid π systems is reported. 2‐Bromobenzo[b]phosphole P‐oxide underwent copper‐assisted homocoupling (Ullmann coupling) and palladium‐catalyzed cross‐coupling (Stille coupling) to give new classes of benzo[b]phosphole derivatives. The benzo[...

article

Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum

Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, more

Organometallics > 2011 > 30 > 17 > 4515 - 4531

article

Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease

Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, more

Chemical Physics Letters > 2011 > 511 > 4-6 > 399-404

A porous coordination polymer (PCP), {Fe ^II (pyrazine)[Pt ^II (CN) ₄ ]}, adsorbs CS ₂ molecules to induce spin transition from high-spin (HS) to low-spin (LS) state. To elucidate this mechanism, we investigated flexibility of the PCP framework, namely rotation of pyrazine ligands, with DFT method and evaluated the rotational entropy difference (ΔSrotHS–LS) between the...

article

Carbon Nanotube Wiring of Donor–Acceptor Nanograins by Self‐Assembly and Efficient Charge Transport

Tomokazu Umeyama, Noriyasu Tezuka, Fumiaki Kawashima, Shu Seki, more

Angewandte Chemie > 123 > 20 > 4711 - 4715

Leitend verbunden: Funktionalisierte einwandige Kohlenstoffnanoröhren als Verknüpfung zwischen Nanokörnern aus Porphyrin(Donor)‐C₆₀(Akzeptor)‐Diaden ermöglichen einen effizienten Ladungstransport und führen zur höchsten Photon‐Strom‐Umwandlungseffizienz (22 %), die je für entsprechende photoelektrochemische Funktionseinheiten mit Donor‐Akzeptor‐Diaden gemessen wurde.

article

Carbon Nanotube Wiring of Donor–Acceptor Nanograins by Self‐Assembly and Efficient Charge Transport

Tomokazu Umeyama, Noriyasu Tezuka, Fumiaki Kawashima, Shu Seki, more

Angewandte Chemie International Edition > 50 > 20 > 4615 - 4619

Grain wiring: Functionalized single‐wall carbon nanotube wiring between the nanograins of porphyrin (donor)–C₆₀ (acceptor) dyads results in efficient charge transport between them, leading to the highest incident photon‐to‐current efficiency (22 %) ever reported for analogous photoelectrochemical devices utilizing donor–acceptor linked dyads.

article

A resonance theory consistent with Mulliken-population concept

Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki

Chemical Physics Letters > 2011 > 505 > 4-6 > 148-153

An analysis of the molecular orbital wave function from the viewpoint of resonance theory is proposed. This is an extension of our previous method to treat the conjugated-electron system. It enables us to calculate the weights of resonance structures being consistent with the Mulliken population as well as bond order analysis. The method has been applied to LiH, H ₂ O, butadiene, and the S...

article

Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl d -Glucosides under Basic Condition: Reasons for Higher Reactivity of β-Anomer

Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki

The Journal of Organic Chemistry > 2010 > 75 > 24 > 8400 - 8409

article

Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior

Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, more

Organometallics > 2010 > 29 > 23 > 6267 - 6281

article

Theoretical Study of Excited States of Pyrazolate- and Pyridinethiolate-Bridged Dinuclear Platinum(II) Complexes: Relationship between Geometries of Excited States and Phosphorescence Spectra

Ken Saito, Yoshihide Nakao, Keisuke Umakoshi, Shigeyoshi Sakaki

Inorganic Chemistry > 2010 > 49 > 19 > 8977 - 8985

article

Electronic Structure of Four-Coordinate Iron(I) Complex Supported by a Bis(phosphaethenyl)pyridine Ligand

Yumiko Nakajima, Yoshihide Nakao, Shigeyoshi Sakaki, Yoshinori Tamada, more

Journal of the American Chemical Society > 2010 > 132 > 29 > 9934 - 9936

article

Selective Formation and Efficient Photocurrent Generation of [70]Fullerene–Single‐Walled Carbon Nanotube Composites

Tomokazu Umeyama, Noriyasu Tezuka, Shu Seki, Yoshihiro Matano, more

Advanced Materials > 22 > 15 > 1767 - 1770

For the first time nanocarbon composites with C₇₀ molecules aligned on the sidewall of single‐walled carbon nanotubes (SWNTs) are demonstrated. The C₇₀–SWNT photoelectrochemical devices exhibit efficient photocurrent generation properties that result from selective formation of a single composite film consisting of a SWNT network covered with C₇₀ molecules and high electron mobility through the C₇₀...

article

Design, synthesis, and biological evaluation of novel estradiol–bisphosphonate conjugates as bone-specific estrogens

Masahiko Morioka, Akihito Kamizono, Hirosato Takikawa, Akihisa Mori, more

Bioorganic & Medicinal Chemistry > 2010 > 18 > 3 > 1143-1148

Bone deficiency causes osteoporosis and often decreases quality of life in patients with rheumatoid arthritis. Estrogens are known to protect elderly women from bone loss. Synthesis of new estradiol–bisphosphonate conjugates (E ₂ –BPs) was accomplished and their in vivo activity as bone-specific estrogens were examined. Among them, MCC-565 showed selective estrogenic activity in bones; but...

article

Inverted Sandwich Type Dinuclear Chromium(I) Complex and Its Analogues of Scandium(I), Titanium(I), Vanadium(I), Manganese(I), and Iron(I): Theoretical Study of Electronic Structure and Bonding Nature

Yusaku I. Kurokawa, Yoshihide Nakao, Shigeyoshi Sakaki

The Journal of Physical Chemistry A > 2010 > 114 > 2 > 1191 - 1199

article

{2 + 2} Cycloaddition of Alkyne with Titanium−Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity

Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki

The Journal of Physical Chemistry A > 2010 > 114 > 1 > 659 - 665

article

Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N ₂ ,X-Mixed Donor Ligands for Designing Reactive Transition Metal Complexes

Yoshihiro Matano, Tooru Miyajima, Noriaki Ochi, Takashi Nakabuchi, more

Journal of the American Chemical Society > 2009 > 131 > 39 > 14123 - 14123

article

Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes

Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki

Inorganic Chemistry > 2009 > 48 > 17 > 8154 - 8163

article

Thermal Degradation of Methyl β- d -Glucoside. A Theoretical Study of Plausible Reaction Mechanisms

Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, Haruo Kawamoto, more

The Journal of Organic Chemistry > 2009 > 74 > 17 > 6891 - 6894

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Search results for: Yoshihide Nakao

Theoretical study on steric deconjugation of poly(3-hexylthiophene) through bromination

Photo absorption of $p$ ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

UTChem — A Program for ab initio Quantum Chemistry

Synthesis and Structure–Property Relationships of 2,2′‐Bis(benzo[b]phosphole) and 2,2′‐Benzo[b]phosphole–Benzo[b]heterole Hybrid π Systems

Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum

Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease

Carbon Nanotube Wiring of Donor–Acceptor Nanograins by Self‐Assembly and Efficient Charge Transport

Carbon Nanotube Wiring of Donor–Acceptor Nanograins by Self‐Assembly and Efficient Charge Transport

A resonance theory consistent with Mulliken-population concept

Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl d -Glucosides under Basic Condition: Reasons for Higher Reactivity of β-Anomer

Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior

Theoretical Study of Excited States of Pyrazolate- and Pyridinethiolate-Bridged Dinuclear Platinum(II) Complexes: Relationship between Geometries of Excited States and Phosphorescence Spectra

Electronic Structure of Four-Coordinate Iron(I) Complex Supported by a Bis(phosphaethenyl)pyridine Ligand

Selective Formation and Efficient Photocurrent Generation of [70]Fullerene–Single‐Walled Carbon Nanotube Composites

Design, synthesis, and biological evaluation of novel estradiol–bisphosphonate conjugates as bone-specific estrogens

Inverted Sandwich Type Dinuclear Chromium(I) Complex and Its Analogues of Scandium(I), Titanium(I), Vanadium(I), Manganese(I), and Iron(I): Theoretical Study of Electronic Structure and Bonding Nature

{2 + 2} Cycloaddition of Alkyne with Titanium−Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity

Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N ₂ ,X-Mixed Donor Ligands for Designing Reactive Transition Metal Complexes

Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes

Thermal Degradation of Methyl β- d -Glucoside. A Theoretical Study of Plausible Reaction Mechanisms

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