Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Version 1 : Received: 28 April 2021 / Approved: 29 April 2021 / Online: 29 April 2021 (08:22:58 CEST)

A peer-reviewed article of this Preprint also exists.

Hayashi, S.; Nishide, T.; Tanaka, E.; Nakanishi, W. 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, 26, 2936. Hayashi, S.; Nishide, T.; Tanaka, E.; Nakanishi, W. 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, 26, 2936.

Journal reference: Molecules 2021, 26, 2936
DOI: 10.3390/molecules26102936

Abstract

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.

Subject Areas

ab initio calculations; quantum theory of atoms-in-molecules (QTAIM); bromide; structures

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