Theoretical study on structures of Am(III) carbonate complexes

• Published in: Journal of radioanalytical and nuclear chemistry Vol. 325; no. 2; pp. 527 - 535
• Main Authors: Li, Xiao-Bo, Wu, Qun-Yan, Wang, Cong-Zhi, Lan, Jian-Hui, Ning, Shun-Yan, Wei, Yue-Zhou
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.08.2020; Springer; Springer Nature B.V
• Subjects: Carbonates; Chemistry; Chemistry and Materials Science; Coordination; Density functional theory; Diagnostic Radiology; Hadrons; Heavy Ions; Inorganic Chemistry; Ionic interactions; Nonferrous metals; Nuclear Chemistry; Nuclear energy; Nuclear Physics; Physical Chemistry; Quantum theory; Relativistic theory; Density functional theory; Bonding nature; Americium ion; Carbonate ion
• ISSN: 0236-5731; 1588-2780
• DOI: 10.1007/s10967-020-07254-x

In order to elucidate the coordination structure and bonding properties between Am(III) and carbonate ion (CO 3 2− ), the geometric and electronic structures of the Am(III) carbonate complexes were systematically studied by scalar-relativistic density function theory. The bonding nature between Am atom and ligands was explored by the analyses of the natural bond orbital, quantum theory of atoms-in-molecules and electron localization function. These results indicate that the Am–O c bonds are σ character with ionic interaction. Thermodynamic analysis shows that [Am(CO 3 ) 3 (H 2 O) 2 ] 3− was the most stable complex. This work can provide insight into the coordination and bonding nature of the Am(III) carbonate complexes.