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
#1Masahito Ochiai (University of Tokushima)H-Index: 45
#2Kazunori Miyamoto (University of Tokushima)H-Index: 23
Last. Waro Nakanishi (Wakayama University)H-Index: 25
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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-λ3-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 dr...
118 CitationsSource
#1Olexandr GuzyrH-Index: 1
#2Clara ViñasH-Index: 54
Last. Vasile DavidH-Index: 2
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New unsymmetrical selenides bearing an o-carborane and a naphthalene ring as the substituents were prepared by the cleavage of the corresponding diselenides. The compounds were characterized by means of spectroscopic and analytical methods. 77Se NMR signals of the selenium atoms attached to the carbon atoms of the carborane cages are shifted downfield in comparison to those bonded only to the aromatic rings, indicating an electron withdrawing effect of the o-carboranyl substituent. Compounds 1-(...
3 CitationsSource
#1Akito Tanioku (Wakayama University)H-Index: 2
#2Takahito Nakai (Wakayama University)H-Index: 3
Last. Waro Nakanishi (Wakayama University)H-Index: 25
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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), PhSPh (8), and PhSeH (22) with chlorine and/or bromine. The adducts of (CH2CH)2Se (26), H2C(CHCH)2Se (27), and H2C(CHCH)2S (28) are also investigated. Behaviors of tota...
3 CitationsSource
#1Waro Nakanishi (Wakayama University)H-Index: 25
#2Satoko Hayashi (Wakayama University)H-Index: 25
A method to evaluate the dynamic nature of interactions is proposed based on the AIM dual functional analysis. Normal coordinates of internal vibrations (NIV) are employed to generate the perturbed structures necessary for the analysis. H b (r c ) are plotted versus H b (r c ) ― V b (r c )/2 [= (ħ 2 /8m)∇ 2 ρ b )(r c )] at bond critical points for the purpose. The plots are represented by the polar (R, θ) coordinate. Each plot for an interaction shows a specific curve, which is expressed by (θ p...
35 CitationsSource
#1Takahito Nakai (Wakayama University)H-Index: 3
#2Satoko Hayashi (Wakayama University)H-Index: 25
Last. Waro Nakanishi (Wakayama University)H-Index: 25
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The p(Z)–π(Ar) conjugation as the factors to control the fine structures of organic chalcogen compounds are investigated. The structures of 1-(arylchalcogena)naphthalenes [1-(p-YC6H4Z)C10H7, 1-ArZNap; 1 (Z = O) and 2 (Z = S)] are determined by the X-ray crystallographic analysis. The structures of 1, 2, and 1-ArTeNap (4) are also determined in solutions, together with 1-ArSeNap (3), employing the NMR data of 9-(arylselanyl)anthracenes (5) and 1-(arylselanyl)anthraquinones (6). NMR data of 5 and ...
4 CitationsSource
Fine structures of 8-G-1-(-) [1 (G = H) and 2 (G = Cl): Y = H (a), OMe (b), Me (c), F (d), Cl (e), CN (f), and (g)] are determined by the X-ray analysis. Structures of 1, 2, and 3 (G = Br) are called A if each Se– bond is perpendicular to the naphthyl plane, whereas they are B when the bond is placed on the plane. Structures are observed as A for 1a–c bearing Y of nonacceptors, whereas they are B for 1e–g with Y of strong acceptors. The change in the structures of 1e–g versus those of 1a–c is ca...
1 CitationsSource
#1Waro Nakanishi (Wakayama University)H-Index: 25
#2Satoko HayashiH-Index: 25
Last. Kenji NaraharaH-Index: 4
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Polar coordinate (R, θ) representation is proposed for the plot of Hb(rc) versus (ℏ2/8m)▽2ρb(rc) in AIM analysis to classify, evaluate, and understand weak to strong interactions in a unified way and in more detail; Hb(rc) and ▽2ρb(rc) are total electron energy densities and the Laplacian of ρb(rc) at bond critical points (BCPs: rc), respectively, where ρb(rc) are electron densities at rc. Both the x- and y-axes of the plot are expressed in the common unit of energy since Hb(rc) = Gb(rc) + Vb(rc...
79 CitationsSource
#1Akito TaniokuH-Index: 2
#2Satoko HayashiH-Index: 25
Last. Waro Nakanishi (Wakayama University)H-Index: 25
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Nuclear couplings for the Se-Se bonds, 1J(Se, Se), are analyzed on the basis of the molecular orbital (MO) theory. The values are calculated by employing the triple ζ basis sets of the Slater type at the DFT level. 1J(Se, Se) are calculated modeled by MeSeSeMe (1a), which shows the typical torsional angular dependence on ϕ(CMeSeSeCMe). The dependence explains well the observed 1Jobsd (Se, Se) of small values (≤ 64 Hz) for RSeSeR′ (1) (simple derivatives of 1a) and large values (330–380 Hz) obser...
2 CitationsSource
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Takashi NakamotoH-Index: 3
Last. Waro NakanishiH-Index: 25
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The p(Z)−π(Ar) conjugations must operate fully in the ground states of 9-(arylchalcogenyl)triptycenes (p-YC6H4ZTpc:1 (Z = O), 2 (Z = S), 3 (Z = Se), and 4 (Z = Te)), where the p-YC6H4 group is placed in the bisected area between two phenyl planes of the triptycyl group with the parallel orientation. The ground-state geometries, which we call (A: pl), are confirmed by X-ray analysis. However, the conjugations never operate in the transition states between (A: pl) and/or the topomeric structures (...
9 CitationsSource