Universität zu Köln

Li, Xiaojun, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Heinz, Norah and Dolg, Michael ORCID: 0000-0002-0538-0837 (2020). Structures, electronic properties, hydration and UV-vis absorption spectra of actinide motexafins [An-Motex](2+) (An = Ac, Cm, Lr) and [UO2-Motex](1+): insights from DFT calculations. Mol. Phys., 118 (21-22). ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

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Abstract

Molecular and electronic structures and UV-vis spectra of selected actinide(III) motexafins ([An-Motex](2+), An = Ac, Cm, Lr) as well as of uranyl(IV) motexafin ([UO2-Motex](+)) were studied by using density functional theory methods combined with relativistic energy-consistent 5f-in-core actinide pseudopotentials. Solvent effects were considered by an explicit treatment of the first water coordination sphere in combination with the COSMO solvation model for bulk hydration effects. It is concluded that the Ac(III), Cm(III), Lr(III), and uranyl(IV) cations are tightly bound to the macrocyclic skeleton, yielding stable structures. By calculating the changes of the Gibbs free energies Delta G for the reactions X-Motex(-) + Y -> X + Y-Motex(-) (X = La3+, Eu3+, Gd3+, Lu3+; Y = , Am3+, Cm3+), it is found that although in aqueous solution the Motex(-) ligand prefers Ln(3+) (Ln = Eu, Gd, Lu) over An(3+) (An = Am, Cm) it rather prefers over Ln(3+) (Ln = La, Eu, Gd, Lu). The results suggest that motexafin might be useful for the separation of uranyl in nuclear waste treatments and possibly also for the treatment of uranyl poisoning in vivo. In particular motexafin might be a chelating agent for Ac-225(3+) in targeted alpha-therapy. [GRAPHICS] .

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Li, Xiaojun UNSPECIFIED UNSPECIFIED UNSPECIFIED Cao, Xiaoyan UNSPECIFIED orcid.org/0000-0002-3438-575X UNSPECIFIED Heinz, Norah UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-341361
DOI:	10.1080/00268976.2020.1736676
Journal or Publication Title:	Mol. Phys.
Volume:	118
Number:	21-22
Date:	2020
Publisher:	TAYLOR & FRANCIS LTD
Place of Publication:	ABINGDON
ISSN:	1362-3028
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language DENSITY-FUNCTIONAL THEORY; BASIS-SETS; TEXAPHYRINS; ENERGIES; APPROXIMATION; STABILITY; IONS; LU; GD; LA Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/34136