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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F15%3A00227752" target="_blank" >RIV/68407700:21340/15:00227752 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68407700:21340/15:00309490

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs10967-014-3600-5" target="_blank" >http://link.springer.com/article/10.1007%2Fs10967-014-3600-5</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10967-014-3600-5" target="_blank" >10.1007/s10967-014-3600-5</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 DMol3 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 DMol3 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/7G13004" target="_blank" >7G13004: Safety of ACtinide Separation proceSSes</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Radioanalytical and Nuclear Chemistry

ISSN

0236-5731

e-ISSN

—

Svazek periodika

304

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

227-235

Kód UT WoS článku

000351755200036

EID výsledku v databázi Scopus

2-s2.0-84908516727