Satoko Hayashi
Wakayama University
AdductChemical shiftTrigonal bipyramidal molecular geometryHydrogen bondElectronComputational chemistryMedicinal chemistryAb initio quantum chemistry methodsChemistryNaphthaleneArylMoleculeLone pairFunctional analysisSeleniumAtoms in moleculesNuclear magnetic resonance spectroscopyStereochemistryCrystallographyHypervalent molecule
98Publications
25H-index
1,734Citations
Publications 98
Newest
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Taro Nishide (Wakayama University)H-Index: 2
Last. Waro Nakanishi (Wakayama University)H-Index: 25
view all 4 authors...
The intrinsic dynamic and static nature mc center-ne electron interactions of the σ-type σ(mc c-ne e) were elucidated for the Se-Se interactions in dicationic oligomers of Se(CH2 CH2 CH2 )2 Se (1 (Se, Se)) [n2+ (Se, Se): n=1-8], especially for mc ≥6, where n2+ (Se, Se: n=1-8) are abbreviated by n2+ (n=1-8), respectively. QTAIM dual functional analysis (QTAIM-DFA) was applied to the interactions. Perturbed structures generated using coordinates derived from the compliance constants (Cii ) were em...
Source
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Taro Nishide (Wakayama University)H-Index: 2
Last. Waro Nakanishi (Wakayama University)H-Index: 25
view all 4 authors...
Source
#1Soichi Sato (Tokyo Metropolitan University)H-Index: 1
#2Akihisa Ooizumi (Tokyo Metropolitan University)H-Index: 1
Last. Waro Nakanishi (Wakayama University)H-Index: 25
view all 7 authors...
Consecutive treatment of 2-(2-lithiophenyl)pyridine with chalcogen tetrachlorides (ChCl4; Ch = Se and Te) and KPF6 afforded the hexafluorophosphate salts of tris[2-(2-pyridyl)phenyl]selenonium [(pp...
Source
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Taro Nishide (Wakayama University)H-Index: 2
Last. Waro Nakanishi (Wakayama University)H-Index: 25
view all 3 authors...
The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the existence of bond critical points on the interactions in question. Data from the fully optimized structure correspond to the static nature of interactions. In our treatment, data from the perturbed structures, around the fully optimized structur...
Source
#1Waro Nakanishi (Wakayama University)H-Index: 25
#2Satoko Hayashi (Wakayama University)H-Index: 25
Last. Taro Nishide (Wakayama University)H-Index: 2
view all 3 authors...
The intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs (Nu–Nu′) is elucidated with QTAIM dual functional analysis (QTAIM-DFA). Perturbed structures generated using coordinates derived from the compliance constants (Cii) are employed for QTAIM-DFA. The method is called CIV. Two, three, or four HBs are detected for Nu–Nu′. Each HB in Nu–Nu′ is predicted to have the nature of CT-TBP (trigonal bipyramidal adduct formation through charge transfer (CT)), CT-MC (mo...
1 CitationsSource
#1Waro Nakanishi (Wakayama University)H-Index: 25
#2Satoko Hayashi (Wakayama University)H-Index: 25
Last. Shota Otsuki (Wakayama University)H-Index: 1
view all 4 authors...
Source
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Taro Nishide (Wakayama University)H-Index: 2
Last. Claudio Santi (University of Perugia)H-Index: 35
view all 5 authors...
The intrinsic dynamic and static nature of G–*–E–*–Y σ(3c–4e) interactions was elucidated with the quantum theory of atoms in molecules dual functional analysis (QTAIM-DFA), employing o-MenGCH2C6H4EY (MenG = Me2N and MeE; E = O, S, Se and Te; Y = F, Cl, Br, I, EMe and Me). Asterisks (*) are employed to emphasize the existence of bond critical points (BCPs) on the bond paths (BPs), corresponding to the interactions in question. Data from the fully optimized structure correspond to the static natu...
Source
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Manabu Uegaito (Wakayama University)H-Index: 1
Last. Mao Minoura (Rikkyo University)H-Index: 14
view all 8 authors...
The intrinsic dynamic and static natures of the E⋯E′ interactions at the 1,8-positions of 1-(MeE)–8-(MeE′)C10H6 [1a–1f (E ≠ E′) and 1g–1j (E = E′)] were elucidated with QTAIM-DFA, after structural determination of 1-(PhE)–8-(PhE′)C10H6 (3a–3f), where (E, E′: x) = (O, S: a), (O, Se: b), (O, Te: c), (S, Se: d), (S, Te: e), (Se, Te: f), (O, O: g), (S, S: h), (Se, Se: i) and (Te, Te: j) (χE ≥ χE′). While the AB structures are confirmed for 3a, 3b and 3d–3f, which consist of the np(E)⋯σ*(E′–CPh) inte...
1 CitationsSource
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Taro Nishide (Wakayama University)H-Index: 2
Last. Waro Nakanishi (Wakayama University)H-Index: 25
view all 5 authors...
3 CitationsSource
#1Satoko Hayashi (Wakayama University)H-Index: 25
#2Taro Nishide (Wakayama University)H-Index: 2
Last. Waro Nakanishi (Wakayama University)H-Index: 25
view all 3 authors...
The intrinsic dynamic and static nature of intramolecular OH–*–π interactions is elucidated using a QTAIM dual functional analysis (QTAIM-DFA) after clarifying the structural features. Asterisks (*) are employed to emphasize the presence of bond critical points (BCPs) on the bond paths (BPs), which correspond to the interactions in question. Data from the fully optimized structures correspond to the static nature of the interactions. In our treatment, data from the perturbed structures, which ar...
Source