Journal
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
Volume 304, Issue 1, Pages 227-235Publisher
SPRINGER
DOI: 10.1007/s10967-014-3600-5
Keywords
Density functional theory; Gaussian; DMol(3); Electronic structure; Hydrolytic stability; Diglycolamides
Funding
- European ACSEPT Project [FP7-CP-2007-211 267]
- Grant Agency of the Czech Technical University in Prague [SGS13/219/OHK4/3T/14]
- Projects of Large Infrastructure for Research, Development, and Innovations [LM2010005]
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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.
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