Abstract
Although BTP (2,6-di(1,2,4-triazin-3-yl)pyridine) has been widely evidenced as the most effective nitrogen ligand for the selective complexation of trivalent actinides from lanthanide counterparts, the origin of its selectivity is still an open question. Neither experimental data nor theoretical calculations have been able to rationalize the role of covalency in real experimental BTP complexes. We show herein with DFT calculations on [M(BTP)3]3+ (M = La, U, Cm, Gd) that, even if back-bonding effects are significant in the U-BTP bond, it is the contrast of donation on 6d and 5f Cm(III) orbitals that explains, at least in part, its selective complexation to BTP.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
