Perturbed structures generated using coordinates derived from compliance constants in internal vibrations for QTAIM dual functional analysis: Intrinsic dynamic nature of interactions

2018 ◽  
Vol 118 (11) ◽  
pp. e25590 ◽  
Author(s):  
Waro Nakanishi ◽  
Satoko Hayashi
Keyword(s):  
Functional Analysis ◽  
Dynamic Nature ◽  
Dual Functional ◽  
Compliance Constants ◽  
Intrinsic Dynamic ◽  
Internal Vibrations

scholarly journals Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2936
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Eiichiro Tanaka ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Bond Critical Point ◽  
Strongly Correlated ◽  
Dynamic Nature ◽  
Dual Functional ◽  
Compliance Constants ◽  
Intrinsic Dynamic ◽  
Static Nature

The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA). The asterisk (∗) emphasizes the existence of the bond critical point (BCP) on the interaction in question. Data from the fully optimized structures correspond to the static nature of the interactions. The intrinsic dynamic nature originates from those of the perturbed structures generated using the coordinates derived from the compliance constants for the interactions and the fully optimized structures. The noncovalent Br-∗-Br interactions in the L-shaped clusters of the Cs symmetry are predicted to have the typical hydrogen bond nature without covalency, although the first ones in the sequences have the vdW nature. The L-shaped clusters are stabilized by the n(Br)→σ*(Br–Br) interactions. The compliance constants for the corresponding noncovalent interactions are strongly correlated to the E(2) values based on NBO. Indeed, the MO energies seem not to contribute to stabilizing Br4 (C2h) and Br4 (D2d), but the core potentials stabilize them, relative to the case of 2Br2; this is possibly due to the reduced nuclear–electron distances, on average, for the dimers.

scholarly journals Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters with the Structural Feature, Elucidated by QTAIM Dual Functional Analysis and MO Calculations

2021 ◽  
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Eiichiro Tanaka ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Halogen Bonding ◽  
Bond Critical Point ◽  
Strongly Correlated ◽  
Dual Functional ◽  
Non Covalent Interactions ◽  
Compliance Constants ◽  
Covalent Interactions ◽  
Intrinsic Dynamic ◽  
Static Nature

The intrinsic dynamic and static nature of the non-covalent Br-*-Br interactions in the neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual functional analysis (QTAIM-DFA). The asterisk (*) emphasizes the existence of the bond critical point (BCP) on the interaction in question. Data from the fully optimized structures correspond to the static nature of interactions. The intrinsic dynamic nature is originated from those of the perturbed structures generated using the coordinates derived from the compliance constants for the interactions and the fully optimized structures. The non-covalent Br-*-Br interactions in the L-shaped clusters of the Cs symmetry are predicted to have the typical hydrogen bond nature without covalency, although the first ones in the sequences have the vdW nature. The L-shaped clusters are stabilized by the n(Br)->σ*(Br–Br) interactions. The compliance constants for the corresponding non-covalent interactions are strongly correlated to the E(2) values based on NBO. Indeed, the MO energies seem not contribute to stabilize Br4 (C2h) and Br4 (D2d), but the core potentials stabilize them, relative to the case of 2Br2, maybe due to the reduced nuclear-electron distances in the average for the dimmers.

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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