Satoko Hayashi
Wakayama University
AdductChemical shiftTrigonal bipyramidal molecular geometryHydrogen bondElectronComputational chemistryMedicinal chemistryAb initio quantum chemistry methodsChemistryNaphthaleneArylMoleculeLone pairFunctional analysisSeleniumAtoms in moleculesNuclear magnetic resonance spectroscopyStereochemistryCrystallographyHypervalent molecule
Publications 99
#1Waro NakanishiH-Index: 25
#2Satoko HayashiH-Index: 25
Quantum chemical calculations are most popular method to clarify the reasons for chemical phenomena and to evaluate many properties reliably. The theoretical background and the basic methods of the calculations are briefly explained for the chemical phenomena containing chalcogens from the viewpoint of the experimental chemist. DFT functionals, which have recently shown high performance, are discussed in some detail. Experimental chemists frequently employ the DFT functionals to understand and e...
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Kohei MatsuiwaH-Index: 4
Last. Waro NakanishiH-Index: 25
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The dynamic behavior of hydrogen bonds (HBs) was clarified for the wide range of interactions applying AIM dual functional analysis. Plots of Hb(rc) versus Hb(rc) – Vb(rc)/2 are analyzed in the polar (R, θ) representation, where Hb(rc) and Vb(rc) 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 ...
24 CitationsSource
Role of dGb(rc)/dw and dVb(rc)/dw is revealed as the basic atoms-in-molecules (AIM) functions to evaluate, classify, and understand the nature of interactions, as well as Gb(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(rc)/dw and that between molecular complexes (MC) and trigonal bipyramidal adducts (TBP) of chalcogenide dihalides appears at around 2dGb(rc)/dw = −dVb(rc)/dw. Hb(rc) are plotted ...
28 CitationsSource
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, fla...
12 CitationsSource
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 stro...
32 CitationsSource
#1Osamu Niyomura (Gidai: Gifu University)H-Index: 6
#2Yuka Kito (Gidai: Gifu University)H-Index: 1
Last. Waro Nakanishi (Wakayama University)H-Index: 25
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Compound (2-MeOC6H4CS)2S (1) showed an unusual saddle structure in which the –C(=S)–S–C(=S)– moiety is planar and two benzene rings lie a face-to-face and the distances (3.07 A) between the central sulfur atom and two 2-methoxy oxygen atoms are within the sum of van der Waals radii of the both atoms. However, the results of MO calculation at the B3LYP/6-311+G(2d, p) level showed no orbital interaction between both atoms. From the results of the calculations at the MP2 level, it was deduced that ...
1 CitationsSource
#1Takahito Nakai (Wakayama University)H-Index: 3
#2Mitsuhiro Nishino (Wakayama University)H-Index: 1
Last. Waro Nakanishi (Wakayama University)H-Index: 25
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Magnitudes of the p(Z)–π(Ar/Nap) conjugation were evaluated for 1-(arylchalcogena)naphthalenes (1-(ArZ)Nap, 1-(p-YC6H4Z)C10H7; 1 (Z = Te), 2 (Se), 3 (S) and 4 (O)). Structures of 1 were determined by X-ray analysis for Y = NMe2 (b), OMe (c) and CN (i). For 1b and 1c that have electron donating Y, the Z–CAr bond is located on the naphthyl plane with Z–CNap being perpendicular to the aryl plane, which we define as (B: pd). On the other hand, the structure of 1i with electron donating Y is (A: pl),...
10 CitationsSource
#1Waro Nakanishi (Wakayama University)H-Index: 25
#2Satoko HayashiH-Index: 25
Last. Simon J. ColesH-Index: 59
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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 ...
11 CitationsSource
#1Shinzi Kato (Chubu University)H-Index: 2
#2Kazuyasu Tani (Gidai: Gifu University)H-Index: 7
Last. Fumio Ando (Chubu University)H-Index: 6
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A series of selenium and tellurium bis(carbodithioates and carbothioates) were synthesized. X-Ray structure analysis revealed that Se(SSCC6H4OMe-2)2, Te(SSCC6H4OMe-2)2 and Te(SSCC6H4Me-4)2 have trapezoidal-planar configuration of ES4 (E = Se, Te) and despite the larger atomic radii, the CS⋯Te distances in Te(SSCC6H4OMe-2)2 are comparable to those in the corresponding selenium derivatives Se(SSCC6H4OMe-2)2. Molecular-orbital calculations performed on compounds E(E′SCR)2 (E = S, Se, Te; E′ = O, S;...
2 CitationsSource
#1Waro NakanishiH-Index: 25
#2Satoko HayashiH-Index: 25
Last. Masahiko HadaH-Index: 33
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The relativistic effects on absolute magnetic shielding tensors (σ(Se)) are explicitly evaluated for various selenium species (40 species) with the DFT(BLYP)-GIAO method. Calculations are performed under relativistic and nonrelativistic conditions with the Slater-type basis sets in ADF 2010 in the framework of ZORA, employing the optimized structures under nonrelativistic conditions at B3LYP of Gaussian 03. Quadruple zeta all electron with four polarization functions (QZ4Pae) are mainly applied ...
12 CitationsSource