Abstract
Abstract Density functional theory calculation is applied to predict the stability constants for Eu3+ and Am3+ complexes in aqueous solution for molecular modelling of novel separation agents for minor actinides over lanthanides. The logarithm of experimental stability constants correlates with calculated complex formation enthalpies with high reproducibility (R2 > 0.98). Prediction of stability constants of novel chelates is demonstrated and indicates a potential availability of the derivatives of diethylenetriaminepentaacetic acid type chelate in acidic condition and enhancement of Am3+ selectivity over Eu3+.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.