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