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

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

The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br<sub>4</sub>–Br<sub>12</sub>, applying QTAIM dual-functional analysis (QTAIM-DFA). The asterisk (∗) emphasizes the existence of the bond critical po...

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Bibliographic Details
Main Authors: Satoko Hayashi, Taro Nishide, Eiichiro Tanaka, Waro Nakanishi
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
ab initio calculations
quantum theory of atoms-in-molecules (QTAIM)
bromide
structures
Online Access:https://www.mdpi.com/1420-3049/26/10/2936

Internet

https://www.mdpi.com/1420-3049/26/10/2936

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