Application of ab-initio molecular electronic structure calculations of radiolytic and hydrolytic stabilities of prospective extractants

作者：Koubsky Tomas^*; Kalvoda Ladislav

来源：Journal of Radioanalytical and Nuclear Chemistry, 2015, 304(1): 227-235.

DOI：10.1007/s10967-014-3600-5

• Density functional theory
• Gaussian
• DMol(3)
• Electronic structure
• Hydrolytic stability
• Diglycolamides

For theoretical estimation of the general and local chemical stability of m-xylylene-bis-diglycolamide and its degradation products the ab-initio calculations were performed, using the Gaussian and DMol(3) codes. The chemical stability was assessed according to the stability indicators, such as HOMO-LUMO gap, spatial localization of HOMO, electrostatic potential, atomic charges, and bond orders. The results of various methods are in good agreement with the published experimental stability studies. Such theoretical predictions can provide a valuable support to experimental scientists in development of novel extraction methods and stable extractants of actinide and lanthanide ions.

• 出版日期2015-4