Global advances and smart innovations in supramolecular polymers

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

“…Our group has applied different electronic structure methods to elucidate unusual bonding and reactivity situations in various molecular systems, including materials, molecular recognition (host-guest systems), and self-assembly processes. [36,37] In the study of central halide (Cl À , Br À , I À ) encapsulation in bambusuril hosts (BU [6]), a dynamic interplay between C 1 and D 3d conformations in BU [6] was observed, suggesting a flexible cavity structure that maximizes host-guest interactions, particularly notable in the BU [6] • I À complex (Figure 4). Energy Decomposition Analysis (EDA) revealed strong electrostatic and orbital contributions to the stabilization of the host-guest complexes, with a significant role of dispersive interactions.…”

“…In fact, it has evolved beyond the chemical realm and now interfaces with physics, biology, pharmacy, and engineering. [3][4][5][6] This branch of chemistry encompasses a range of different types of compounds, including host-guest complexes, supramolecular polymers, hydrogels or self-assembled structures held together by reversible noncovalent interactions. [7][8][9] The plethora of intra-and intermolecular noncovalent interactions is responsible for the molecular diversity and complexity in the supramolecular domain.…”