scholarly journals Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (29) ◽  
pp. 16349-16361 ◽  
Author(s):  
Satoko Hayashi ◽  
Yuji Sugibayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Π Interactions ◽  
Dual Functional

The XH-*-π(C24H12) interactions appear on the outside ring of C24H12, while YX-*-π(C24H12) do both on the inside and outside rings.

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

2015 ◽  
Vol 17 (43) ◽  
pp. 28879-28891 ◽  
Author(s):  
Yuji Sugibayashi ◽  
Satoko Hayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Hydrogen Bonds ◽  
Closed Shell ◽  
Static Behavior ◽  
Π Interactions ◽  
Dual Functional

The nature of the X–H-*-π interactions in X–H-*-π(C6H6) (X = F, Cl, Br, I, HO, MeO, H2N, MeHN and Me2N) was elucidated by applying QTAIM dual functional analysis. The interactions were all classified by pure closed-shell interactions and characterized to have the vdW nature.

scholarly journals Nature of intramolecular O–H⋯π interactions as elucidated by QTAIM dual functional analysis with QC calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (27) ◽  
pp. 15521-15530
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Π Interactions ◽  
Dual Functional

Intramolecular OH–*–C(π), O–*–C(π) and O–*–H(π) interactions are detected as having a vdW nature, which is typical of an HB with no covalency.

Dynamic and static behavior of the H⋯π and E⋯π interactions in EH2 adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis

2016 ◽  
Vol 18 (15) ◽  
pp. 9948-9960 ◽  
Author(s):  
Satoko Hayashi ◽  
Yuji Sugibayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Static Behavior ◽  
Π Interactions ◽  
Dual Functional

The nature of the π-HB and π-EB interactions are elucidated for (EH2)-*-π(C6H6) (E = O, S, Se and Te) with QTAIM-DFA. All the interactions were classified by the pure CS interactions and characterized as the vdW nature, with the suggestion of stronger π-EBs relative to π-HBs.

scholarly journals Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24730-24742
Author(s):  
Waro Nakanishi ◽  
Satoko Hayashi ◽  
Taro Nishide
Keyword(s):  
Functional Analysis ◽  
Molecular Complex ◽  
Dual Functional ◽  
Intrinsic Dynamic ◽  
Static Nature

Each HB in nucleobase pairs (Nu–Nu′) has the nature close to that of a molecular complex, for example. Energies for the formation of Nu–Nu′ are linearly correlated with the summarized values of the compliance constant of each HB in Nu–Nu′.

scholarly journals Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

2020 ◽  
Vol 2020 ◽  
pp. 1-14
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Related Species ◽  
Adduct Formation ◽  
Dynamic Nature ◽  
Dual Functional ◽  
Trigonal Bipyramidal ◽  
Treatment Data ◽  
Static Nature

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 structure, are employed for the analysis, in addition to those from the fully optimized one, which represent the dynamic nature of interactions. The ABr-∗-ABr and ABr-∗-BBr interactions are predicted to have the CT-TBP (trigonal bipyramidal adduct formation through charge transfer) nature and the typical hydrogen bond nature, respectively. The nature of Se2Br5σ(7c–10e) is also clarified typically, employing an anionic model of [Br-Se(C4H4Se)-Br---Br---Br-Se(C4H4Se)-Br]−, the 1,4-diselenin system, rather than (BrSeC12H8)Br---Se---Br-Br---Br-Se(C12H8Se)-Br, the selenanthrene system.

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