De novo structure-based design of ion-pair triple-stranded helicates

Area of Science:

• Coordination Chemistry
• Supramolecular Chemistry
• Computational Chemistry

Background:

• Ion-pair helicates are supramolecular structures formed by metal cations and anions coordinated by ligands.
• Designing these structures computationally presents challenges due to complex interactions.

Purpose of the Study:

• To present a generalized computational approach for designing ion-pair ML3A helicates.
• To identify novel, synthetically accessible ligands for forming charge-neutral helicates.

Main Methods:

• Utilized de novo structure-based design principles.
• Implemented the HostDesigner software for computational modeling.
• Focused on ditopic chelating ligands (L) coordinating metal cations (M) and anions (A).

Main Results:

• Successfully identified ditopic ligands designed for specific ion-pair formation.
• Demonstrated the capability of these ligands to form charge-neutral helicates with FeSO4 and LnPO4.
• The designed ligands are synthetically accessible.

Conclusions:

• The presented computational approach is effective for designing ion-pair helicates.
• This method enables the creation of structurally encoded ligands for targeted supramolecular assemblies.
• Opens new avenues for the rational design of coordination complexes.