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Updated: Apr 24, 2026
An Aptamer-based Sensor for Unchelated GadoliniumIII
Published on: January 9, 2017
Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator
1Zhejiang University of Water Resources and Electric Power, Hangzhou, China, ndhuangpw@gmail.com.
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.
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