Behavior of Multi-HBs in Acetic Acid Dimer and Related Species: QTAIM Dual Functional Analysis Employing Perturbed Structures Generated Using Coordinates from Compliance Force Constants

2019 ◽  
Vol 92 (1) ◽  
pp. 87-96
Author(s):  
Satoko Hayashi ◽  
Taro Nishide ◽  
Waro Nakanishi
Keyword(s):  
Functional Analysis ◽  
Acetic Acid ◽  
Related Species ◽  
Force Constants ◽  
Dual Functional

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.

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 Schwingungseigenschaften der XF63- Anione (mit X = AI, Ga, In, TI)

1981 ◽  
Vol 36 (6) ◽  
pp. 677-679 ◽  
Author(s):  
Enrique J. Baran ◽  
Araceli E. Lavat
Keyword(s):  
Related Species ◽  
Force Constants ◽  
Mean Amplitudes Of Vibration ◽  
Different Temperatures

Abstract The principal force constants for the title anions have been calculated using the GVFF. Mean amplitudes of vibration, at different temperatures are also estimated. The results are briefly discussed and some comparisons with related species are made

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