Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents
Huang, PW
HERO ID
2902429
Reference Type
Journal Article
Year
2014
Language
English
PMID
| HERO ID | 2902429 |
|---|---|
| In Press | No |
| Year | 2014 |
| Title | Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents |
| Authors | Huang, PW |
| Journal | Journal of Molecular Modeling |
| Volume | 20 |
| Issue | 9 |
| Page Numbers | 2434 |
| Abstract | 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. |
| Doi | 10.1007/s00894-014-2434-y |
| Pmid | 25204583 |
| Wosid | WOS:000341865300034 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |
| Keyword | Gadolinium carboxylate; Liquid scintillator solvent; Structure; Stability |