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

Content Provider	Springer Nature Link
Author	Koubský, Tomáš Kalvoda, Ladislav
Copyright Year	2014
Abstract	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.
Starting Page	227
Ending Page	235
Page Count	9
File Format	PDF
ISSN	02365731
Journal	Journal of Radioanalytical and Nuclear Chemistry
Volume Number	304
Issue Number	1
e-ISSN	15882780
Language	English
Publisher	Springer Netherlands
Publisher Date	2014-09-24
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density functional theory Gaussian DMol$^{3}$ Electronic structure Hydrolytic stability Diglycolamides Nuclear Chemistry Physical Chemistry Nuclear Physics, Heavy Ions, Hadrons Diagnostic Radiology Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Pollution Health, Toxicology and Mutagenesis Radiology, Nuclear Medicine and Imaging Analytical Chemistry Public Health, Environmental and Occupational Health Nuclear Energy and Engineering

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