The simultaneous recognition mechanism of cations and anions using macrocyclic–iodine structures: insights from dispersion-corrected DFT calculations

Abstract

The design of structures to recognize ions is growing in recent years. Here, the simultaneous recognition of cations and anions by a macrocycle comprising a simple crown ether and an iodine-triazole unit has been investigated using DFT calculations.

Cation recognition controlled by protonation or chemical reduction: a computational study

“…Typically, the cation surfaces of Li + , Na + or K + have a low electron density (mostly blue color). 53 This explains the fact that the cations are localized close to the oxygen atoms (red MEP surface) of the macrocycle structure in the 1 OH/O À(a-c) receptors (Fig. 3 and 4).…”

Triphasic circularly polarized luminescence switch quantum simulation of a topologically chiral catenane

“…Taking into consideration the lack of bibliographic proliferation of DFT benchmarks for MIM optimization, we chose to construct our DFT set following two criteria: the selection of functionals recommended for predicting properties in MIMs 40,41 and the inclusion of convenient functionals for organic molecules. 42,43 With this premise, B3LYP, CAM-B3LYP, LC-wHPBE, M062X, MN15, mPW1PW91, PBEPBE, SOGGA11X, oB97XD and X3LYP were tested in the gas phase in order to allow meaningful comparisons with Xray crystal coordinates.…”

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 − , Br − , I − ) encapsulation in bambusuril hosts (BU[6]), a dynamic interplay between C 1 and D 3 d conformations in BU[6] was observed, suggesting a flexible cavity structure that maximizes host‐guest interactions, particularly notable in the BU[6] ⋅ I − complex (Figure 4).…”