Dynamic Behavior of Hydrogen Bonds from Pure Closed Shell to Shared Shell Interaction Regions Elucidated by AIM Dual Functional Analysis

2013 ◽  
Vol 117 (8) ◽  
pp. 1804-1816 ◽  
Author(s):  
Satoko Hayashi ◽  
Kohei Matsuiwa ◽  
Masayuki Kitamoto ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Hydrogen Bonds ◽  
Dynamic Behavior ◽  
Closed Shell ◽  
Dual Functional ◽  
Interaction Regions

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.

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

RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11534-11540 ◽  
Author(s):  
Yutaka Tsubomoto ◽  
Satoko Hayashi ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Dynamic Behavior ◽  
Static Behavior ◽  
Dual Functional

AIM-DFA (AIM dual functional analysis) is applied to the E–E′ bonds (E, E′ = S and Se) in R-cystine (1), its derivatives and MeEE′Me. The nature of E–E′ is elucidated by (θp, κp: dynamic behavior) and (R, θ: static behavior), through AIM-DFA.

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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