Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents.
J Mol Model
; 20(9): 2434, 2014 Sep.
Article
em En
| MEDLINE
| ID: mdl-25204583
The structural properties of three small gadolinium carboxylate complexes in three liquid scintillator solvents (pseudocumene, linear alkylbenzene, and phenyl xylylethane) were theoretically investigated using density functional theory (B3LYP/LC-RECP) and polarizable continuum model (PCM). The average interaction energy between gadolinium atom and carboxylate ligand (E(int)) and the energy difference of the highest singly occupied molecular orbital and lowest unoccupied molecular orbital (Δ(SL)) were calculated to evaluate and compare the relative stability of these complexes in solvents. The calculation results show that the larger (with a longer alkyl chain) gadolinium carboxylate complex has greater stability than the smaller one, while these gadolinium carboxylates in linear alkylbenzene were found to have greater stability than those in the other two solvents.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Propionatos
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Solventes
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Xilenos
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Derivados de Benzeno
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Simulação por Computador
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Modelos Moleculares
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Formiatos
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Gadolínio
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Acetatos
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Modelos Químicos
Idioma:
En
Ano de publicação:
2014
Tipo de documento:
Article