Improved Skill of Rotaxanes to Recognize Cations: A Theoretical Perspective

Author(s)

Orenha, Renato Pereira ; Munoz-Castro, Alvaro ; Piotrowski, MauricioJeomar ; Caramori, Giovanni F. ; Rocha, Renato Goncalves ; Parreira, Renato Luis Tame

• Document type: Journal article
• Source: ACS PHYSICAL CHEMISTRY AU; v. N/A, p. 12-pg., 2025-01-06.

Abstract

Cations have significant applications in fields such as medicinal inorganic chemistry and catalysis. Rotaxanes are composed of a macrocyclic structure that is mechanically interlocked with a linear molecule. These mechanically interlocked molecules (MIMs) provide a potential chemical environment that allows for the interaction with cations. In this study, the bonding situations between rotaxanes or their acyclic/cyclic molecular derivatives and: (i) transition metal (Zn2+ and Cd2+); or (ii) alkali metal (Li+, Na+, and K+), cations have been studied. It is notable that among the MIMs structures, the rotaxanes demonstrate enhanced interactions with cations in comparison to the cyclic and, notably, the acyclic derivative molecules. The modification of rotaxane structures through structural changes and chemical reduction represents an intriguing approach to enhance cationic recognition, which is supported by the formation of more favorable electrostatic and/or orbital interaction energies in comparison with Pauli repulsive energies. The findings of this investigation can be employed in the synthesis of compounds with enhanced cation recognition capabilities. (AU)

• FAPESP's process: 11/07623-8 - The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion
• Grantee: Renato Luis Tame Parreira
• Support Opportunities: Research Grants - Young Investigators Grants
• FAPESP's process: 24/11041-4 - Computational Study of Nutrient Release through Smart Micro and Nanogels for Agricultural Purposes
• Grantee: Renato Pereira Orenha
• Support Opportunities: Scholarships in Brazil - Support Program for Fixating Young Doctors