An(III)/Ln(III) solvent extraction: Theoretical and experimental investigation of the role of ligand conformational mobility

The conformational mobility of organic molecules largely determines their properties. In this work, we used various theoretical and experimental methods to study the behavior of new complexing agents for trivalent f-elements. We presented a new method of conformational analysis and showed its relationship with complexation in solution. As a result, we proposed a new value Solvent-Corrected Preorganisation Energy (SCPE). The proposed value can be used to assess the efficiency of complexation in the target solvent. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The conformational mobility of organic molecules plays a crucial role in determining their properties. In this study, various theoretical and experimental methods were utilized to investigate the behavior of new complexing agents for trivalent f-elements. A new method of conformational analysis was proposed, along with a new value SCPE which can assess the efficiency of complexation in the target solvent.