Faculty Profiles - HAYASHI Satoko

Published Papers - HAYASHI Satoko

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Dynamic and static behavior of hydrogen bonds of the X–H⋯π type (X = F, Cl, Br, I, RO and RR′N; R, R′ = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis

Yuji Sugibayashi, Satoko Hayashi, Waro Nakanishi

Physical Chemistry Chemical Physics ( Royal Society of Chemistry (RSC) ) 17 ( 43 ) 28879 - 28891 2015.10 [Refereed]

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Basic Concept and Applications of AIM Dual Functional Analysis: For Better Understanding and Explanation of Experimental Results Related to Interactions

Satoko Hayashi, Waro Nakanishi （Part： Lead author )

Journal of Synthetic Organic Chemistry, Japan ( The Society of Synthetic Organic Chemistry, Japan ) 73 ( 1 ) 39 - 52 2015.02 [Refereed]

DOI

Dynamic and static behavior of the E–E′ bonds (E, E′ = S and Se) in cystine and derivatives, elucidated by AIM dual functional analysis

Yutaka Tsubomoto, Satoko Hayashi, Waro Nakanishi

RSC Advances ( Royal Society of Chemistry (RSC) ) 5 ( 15 ) 11534 - 11540 2015.01 [Refereed]

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Dynamic and static behavior of E-E' bonds in neutral and charged forms of HEE'H, MeEE'Me, and Cyclo-1,2-EE'(CH2)3 (E, E' = O, S, Se, and Te) elucidated by AIM dual functional analysis

Satoko Hayashi, Kohei Matsuiwa, Hiroaki Miza, Waro Nakanishi （Part： Lead author )

Heteroatom Chemistry ( Wiley-Blackwell ) 25 ( 5 ) 449 - 472 2014.11 [Refereed]

The nature of the E-∗-E' bonds in neutral, monoanionic, monocationic, and dicationic forms of HEE'H (1), MeEE'Me (2), and cyclo-1,2-EE'(CH2)3 (3) (E, E' = O, S, Se, Te) is investigated by applying AIM (atoms-in-molecules method) dual functional analysis. Hb(rc) are plotted versus Hb(rc) - Vb(rc)/2 for the data of E-∗-E' at bond critical points (BCPs) of fully optimized structures and perturbed structures around the fully optimized ones. Plots for the fully optimized structures are analyzed by the polar coordinate (R, θ) representation. The (θp, κp) parameters are derived from those of the perturbed structures: θp corresponds to the tangent line of each plot, and κp is the curvature. While (R, θ) correspond to the static nature, (θp, κp) represent the dynamic nature of interactions. The nature of E-∗-E' in the neutral and charged species is classified by comparing their θ and θp values with those of the standard interactions as a reference. Data for E-∗-E' in the neutral forms of 1-3 appear in the shared-shell (SS) region (180° &lt
θ), except for MeS-∗-TeMe (2c), which does in the regular closed-shell (CS) region (90°&lt
θ &lt
180°). The E-E' bonds in the monoanionic forms of 1-3 become much longer and weakened. Therefore, data of the monoanionic forms appear in the regular CS. On the other hand, the strengths of E-∗-E' in the mono- and dicationic forms are almost equal to those in the neutral forms of 1-3 in the plots, irrespective of the shorter E-∗-E' lengths in the cationic forms, relative to the neutral forms.

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Aromatic selenoic,selenothioic,and diselenoic acid salts:isolation, characterization, and 77senmr spectra,together with theoretical elucidation

Toshiaki Murai, Daisuke Nishi, Satoko Hayashi, Waro Nakanishi

Bulletin of the Chemical Society of Japan ( Chemical Society of Japan ) 87 ( 6 ) 677 - 692 2014 [Refereed]

To systematically elucidate molecular and electronic structures of aromatic selenoic acid salts and their heavier congeners, they were synthesized by reacting selenoic, selenothioic, and diselenoic acid Se-[2-(trimethylsilyl) ethyl] esters with ammonium fluorides. The resulting salts were characterized by 13C and 77SeNMR spectra, and some of their molecular structures were disclosed by X-ray analyses. These results were compared with spectroscopic properties and molecular structures of selenoic and selenothioic acid Se-methyl esters. As a result, in the resonance hybrids of selenoic and selenothioic acid ammonium salts, the resonance structures involving carbonselenium double bonds also contribute to the resonance hybrids, and the importance of these resonance structures appears to increase on going from selenoic to selenothioic acid salts on the basis of the results of the coupling constants of carbonselenium bonds and UVvisible spectra. The results were well supported by the optimized structures and evaluated NMR parameters for the species. © 2014 The Chemical Society of Japan.

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Photoinduced regio-and stereoselective introduction of phenylchalcogeno moieties to ethynylferrocene

Akihiro Nomoto, Satoko Hayashi, Takuya Fujiyama, Takuma Ikeda, Kiichi Hirata, Jun Tohoma, Kiyomi Kakiuchi, Waro Nakanishi, Akiya Ogawa

Bulletin of the Chemical Society of Japan ( Chemical Society of Japan ) 87 ( 4 ) 550 - 552 2014 [Refereed]

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Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds

Satoko Hayashi, Kohei Matsuiwa, Waro Nakanishi （Part： Lead author )

RSC Adv. ( Royal Society of Chemistry (RSC) ) 4 ( 84 ) 44795 - 44810 2014 [Refereed]

DOI

Dynamic behavior of hydrogen bonds from Pure closed shell to shared shell interaction regions elucidated by AIM dual functional analysis

Satoko Hayashi, Kohei Matsuiwa, Masayuki Kitamoto, Waro Nakanishi （Part： Lead author )

Journal of Physical Chemistry A ( American Chemical Society (ACS) ) 117 ( 8 ) 1804 - 1816 2013 [Refereed]

The dynamic behavior of hydrogen bonds (HBs) was clarified for the wide range of interactions applying AIM dual functional analysis. Plots of H b(rc) versus Hb(rc) - V b(rc)/2 are analyzed in the polar (R, θ) representation, where Hb(rc) and Vb(r c) are total electron and potential energy densities at bond critical points, respectively, for the fully optimized structures. Data of the fully optimized structure and four perturbed ones around it are plotted for each interaction, which give a specific curve. The curve is analyzed by (θp, κp): θp corresponds to the tangent line from the y-direction and κp is the curvature. Whereas (R, θ) correspond to the static nature, (θp, κp) represent the dynamic nature of interactions. Indeed, HBs can be classified only by one parameter of θ, but θp supplies more information necessary for better understanding of HBs. Although H2Se-*-HSeH and H3N-*-HNH2 show the nature of pure CS (closed shell) of the vdW-type, H2S-*-HSH and H2O-*-HOH contain the nature of pure CS other than the vdW-type (HB-typical). The regular CS nature is observed for B-*-HF (B = HF, H2Se, H2S, H2O, and H2C=O). The HF-*-HF interaction is described as HB-typical, whereas others are by CTMC-type. The nature of H3N-*-HX (X = F, Cl, Br) is regular CS of the CTTBP-type. HBs in charged species, such as [HOH-*-OH]- and [H2O-*-H-*-OH 2]+, show the weak covalent nature of SS (shard shell). The dynamic behavior of HBs helps us to understand HBs in more detail, in addition to the static behavior. © 2013 American Chemical Society.

DOI

Experimental and theoretical advances in functional understanding of flavonoids as anti-tumor agents

Bandarugattu V. Babu, Naveen K. Konduru, Waro Nakanishi, Satoko Hayashi, Naseem Ahmed, Petar M. Mitrasinovic

Anti-Cancer Agents in Medicinal Chemistry ( Bentham Science Publishers Ltd. ) 13 ( 2 ) 307 - 332 2013 [Refereed]

The potential of flavonoids to act as anti-tumor agents has been recognized but not fully understood because flavonoids are acting at several stages in cancer progression with distinct structure-function relationships. A whole family of structurally different flavonoids is herein described by reviewing some critical aspects of their pro-oxidant behavior in vitro/vivo and in cell systems by which they may work as antioxidants. Different classes of flavonoids (chalcones, flavones, isoflavones, flavanols, flavanones and anthocyanins) are synthetically mimicked using natural product structure-antioxidant activity relationships that are relevant for their enhanced function against cancer as well as severe inflammation conditions under which an increased oxidative stress is often implicated. In the context of the common mechanisms of flavonoid action, clinical data on benefits of flavonoids in fighting against cancer are discussed. A structural basis needed to improve antioxidant activity of these agents is elaborated in more detail. © 2013 Bentham Science Publishers.

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Role of dG/dw and dV/dw in AIM analysis: An approach to the nature of weak to strong interactions

Waro Nakanishi, Satoko Hayashi

Journal of Physical Chemistry A ( American Chemical Society (ACS) ) 117 ( 8 ) 1795 - 1803 2013 [Refereed]

Role of dGb(rc)/dw and dVb(r c)/dw is revealed as the basic atoms-in-molecules (AIM) functions to evaluate, classify, and understand the nature of interactions, as well as G b(rc) and Vb(rc). The border area between van der Waals (vdW) adducts and hydrogen-bonded (HB) adducts is shown to appear at around dGb(rc)/dw = -dVb(r c)/dw and that between molecular complexes (MC) and trigonal bipyramidal adducts (TBP) of chalcogenide dihalides appears at around 2dG b(rc)/dw = -dVb(rc)/dw. H b(rc) are plotted versus Hb(rc) - Vb(rc)/2 at bond critical points (BCPs) in the AIM dual functional analysis. The plots incorporate the classification of interactions by the signs of ∇2ρb(rc) and H b(rc). R [= (x2 + y2)1/2] corresponds to the energy for the interaction in question at BCPs, where (x, y) = (Hb(rc), Hb(rc) - V b(rc)/2) and (x, y) = (0, 0) at the origin. The segment of lines for the plots (S) should correspond to energy, if the segment is substantially linear. The first derivative of S (dS) is demonstrated to be proportional to R. Relations between AIM functions, such as dV b(rc)/dw, dGb(rc)/dw, dH b(rc)/d[Hb(rc) - V b(rc)/2], d2Vb(rc)/ dw2, d2Gb(rc)/dw2, and d2Hb(rc)/d[Hb(rc) - Vb(rc)/2]2, are also discussed. The results help us to understand the nature of interactions. © 2013 American Chemical Society.

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Unusual Saddle-like Structure of (2-MeOC6H4CS)2S: Theoretical Studies and Comparison with its Oxygen Isologues

Osamu Niyomura, Yuka Kito, Shinzi Kato, Masaru Ishida, Masahiro Ebihara, Satoko Hayashi, Waro Nakanishi

Zeitschrift für anorganische und allgemeine Chemie ( Wiley ) 638 ( 15 ) 2508 - 2520 2012.12 [Refereed]

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Applications of Normal Coordinates of Internal Vibrations to Generate Perturbed Structures: Dynamic behavior of weak to strong interactions elucidated by atoms-in-molecules dual functional analysis

Waro Nakanishi, Satoko Hayashi, Kohei Matsuiwa, Masayuki Kitamoto

Bulletin of the Chemical Society of Japan ( The Chemical Society of Japan ) 85 ( 12 ) 1293 - 1305 2012 [Refereed]

Normal coordinates of internal vibrations (NIV) are employed to generate the perturbed structures necessary in the atoms-in-molecules (AIM) dual functional analysis for a wide range of weak to strong interactions. Hb(rc) are plotted versus Hb(rc) VΔ(rc)/2 (h2/8m)r2μb(rc)] at bond critical points in the treatment, which incorporates the classification of interactions by signs of r2μb(rc) and Hb(rc). The plots are analyzed using the polar (R) representation. Each plot for an interaction shows a specific curve, which is expressed by (p, ): p corresponds to the tangent line for the plot measured from the y-direction and p is the curvature. While (R) correspond to the static behavior of interactions at the fully optimized structures, (p,p) exhibit the dynamic nature. The (p, ) values evaluated employing the perturbed structures with NIV are shown to be very close to those obtained using perturbed structures partially optimized with the distances in question being fixed suitably (POM). The magnitudes of differences in p and between those evaluated with NIV and POM are 2° and 2 au-1, respectively, for usual interactions. It is demonstrated that NIV is applicable to wide range of usual interactions, as well as POM. © 2012 The Chemical Society of Japan.

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Role of p(Z)–π(Ar/Nap) conjugation in structures of 1-(arylchalcogena)naphthalenes for Z = Te versus Se, S and O: experimental and theoretical investigations

Takahito Nakai, Mitsuhiro Nishino, Satoko Hayashi, Masato Hashimoto, Waro Nakanishi

Dalton Transactions ( Royal Society of Chemistry (RSC) ) 41 ( 25 ) 7485 - 7485 2012 [Refereed]

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Dynamic and static behaviors of N-Z-N σ(3c-4e) (Z = S, Se, and Te) interactions: Atoms-in-molecules dual functional analysis with high-resolution X-ray diffraction determination of electron densities for 2-(2-pyridylimino)-2 H -1,2,4-thiadiazolo[2,3- a ]pyridine

Waro Nakanishi, Satoko Hayashi, Mateusz B. Pitak, Michael B. Hursthouse, Simon J. Coles

Journal of Physical Chemistry A ( American Chemical Society (ACS) ) 115 ( 42 ) 11775 - 11787 2011.10 [Refereed]

The structure of 2-(2-pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine (NSN) indicates that the molecule has a planar geometry with a linear N⋯S⋯N linkage, creating a tetracyclic structure of the formal C2v symmetry. To clarify the nature of the NSN σ(3c-4e) bonding, together with the related NSeN and NTeN, the dynamic and static behaviors are investigated by applying atoms-in-molecules (AIM) dual functional analysis to both the fully optimized and perturbed structures. The structures were optimized computationally, retaining C2v symmetry. All bond critical points are detected as expected and exhibited on both sides of the N⋯Z⋯N moiety which supports the formation of NZN σ(3c-4e). It is confirmed that N⋯S⋯N is of the covalent nature close to Me2S+-*-Cl or Me2Se+-*- Br, whereas N⋯Se⋯N and N⋯Te⋯N have the (regular) CS nature close to the CT adducts of Me2S(-*-Cl)2 (TBP) and Me2Se-*-Br2 (MC), respectively. An experimental high-resolution charge density determination has been performed on NSN, which thoroughly supports the theoretical results. Very similar results are obtained in the analogous pyrimidyl derivatives for N⋯S⋯N, N⋯Se⋯N, and N⋯Te⋯N. AIM dual functional analysis, as validated by experimental high-resolution charge densities, is thus confirmed to be an excellent method to elucidate the nature of these interactions. © 2011 American Chemical Society.

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Relativistic Effect on77Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation

Waro Nakanishi, Satoko Hayashi, Yoshifumi Katsura, Masahiko Hada

The Journal of Physical Chemistry A ( American Chemical Society (ACS) ) 115 ( 31 ) 8721 - 8730 2011.08 [Refereed]

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Highly regioselective amination of unactivated alkanes by hypervalent sulfonylimino-δ3-bromane

Masahito Ochiai, Kazunori Miyamoto, Takao Kaneaki, Satoko Hayashi, Waro Nakanishi

Science ( American Association for the Advancement of Science (AAAS) ) 332 ( 6028 ) 448 - 451 2011.04 [Refereed]

Amination of alkanes has generally required metal catalysts and/or high temperatures. Here we report that simple exposure of a broad range of alkanes to N-triflylimino-δ3-bromane 1 at ambient temperature results in C-H insertion of the nitrogen functionality to afford triflyl-substituted amines in moderate to high yields. Marked selectivity for tertiary over secondary C-H bonds was observed
primary (methyl) C-H bonds were inert. Addition of hexafluoroisopropanol to inhibit decomposition of 1 dramatically improved the C-H amination efficiencies. Second-order kinetics, activation parameters (negative activation entropy), deuterium isotope effects, and theoretical calculations suggest a concerted asynchronous bimolecular transition state for the metal-free C-H amination event.

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Synthesis, structures and ab initio studies of selenium and tellurium bis(carbodithioates and carbothioates)

Shinzi Kato, Kazuyasu Tani, Masaru Ishida, Junko Nonogaki, Masahiro Ebihara, Satoko Hayashi, Waro Nakanishi, Osamu Niyomura, Fumio Ando, Jugo Koketsu

Dalton Transactions ( Royal Society of Chemistry (RSC) ) 40 ( 32 ) 8156 - 8169 2011 [Refereed]

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How Do Weak Z-X-X and Stronger X-Z-X Interactions Affect NMR Chemical Shifts of Chalcogenide Dihalides, R(2)Z center dot X-2? Theoretical Background on the Structural Prediction of R(2)Z center dot X-2 through Chemical Shifts in Solutions

Akito Tanioku, Takahito Nakai, Satoko Hayashi, Waro Nakanishi

HETEROATOM CHEMISTRY ( WILEY-BLACKWELL ) 22 ( 3-4 ) 446 - 456 2011 [Refereed]

The mechanism is clarified for the high applicability of criteria to distinguish molecular complexes (MC) from pseudo-trigonal bipyramidal adducts (TBP) of chalcogenide dihalogens in solutions, based on the NMR chemical shifts. The criteria are theoretically investigated employing MC and TBP of MeSeMe (1), EtSeEt (3), PhSePh (7), PhSPkt (8), and PhSeH (22) with chlorine and/or bromine. The adducts of (CH2=CH)(2)Se (26), H2C(CH=CH)(2)Se (27), and H2C(CH=CH)(2)S (28) are also investigated. Behaviors of total absolute magnetic tensors (sigma(t)) for the atoms in question are analyzed separately by the diamagnetic and paramagnetic terms, which well sup-port the observed NMR chemical shifts of the MC and TBP adducts in solutions. As a result, the criteria are thoroughly supported on the basis of theoretical background and the mechanism of criteria is clarified with the diamagnetic and paramagnetic terms. The results shed light on the specific effect of weak Z-X-X and stronger X-Z-X interactions on the NMR chemical shifts of the adducts, R(2)Z center dot X-2. (C) 2011 Wiley Periodicals, Inc. Heteroatom Chem 22:446-456,2011; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.20707

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How do weak Z-X-X and stronger X-Z-X interactions affect NMR chemical shifts of chalcogenide dihalides, R2Z·X2? Theoretical background on the structural prediction of R2Z·X2 through chemical shifts in solutions

Akito Tanioku, Takahito Nakai, Satoko Hayashi, Waro Nakanishi

Heteroatom Chemistry ( Wiley ) 22 ( 3-4 ) 446 - 456 2011 [Refereed]

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Synthesis, structural, spectroscopic and electrochemical studies of carborane substituted naphthyl selenides

Olexandr Guzyr, Clara Viñas, Hideki Wada, Satoko Hayashi, Waro Nakanishi, Francesc Teixidor, Alberto V. Puga, Vasile David

Dalton Transactions ( Royal Society of Chemistry (RSC) ) 40 ( 13 ) 3402 - 3402 2011 [Refereed]

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Published Papers - HAYASHI Satoko