title: Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents.
abstract: The structural properties and stabilities of four typical gadolinium carboxylates (Gd-CBX) in toluene, linear alkyl benzene (LAB), and phenyl xylyl ethane (PXE) solvents were theoretically studied using density functional theory (DFT/B3LYP with the basis sets 6-311G(d) and MWB54) and the polarizable continuum model (PCM). The average Gd-ligand interaction energies (E int, corrected for dispersion) and the values of the energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (ΔHL) for the gadolinium complexes were calculated to compare the relative stabilities of the four Gd-CBX molecules in the three liquid scintillator solvents. According to the calculations, the values of E int and ΔHL for Gd-CBX in LAB are larger than the corresponding values in PXE and toluene. Gd-CBX may therefore be more compatible with LAB than with PXE and toluene. It was also found that, in the three scintillator solvents, the stabilities of the four Gd-CBX molecules increase in the order Gd-2EHA < Gd-2MVA < Gd-pivalate < Gd-TMHA.
authors.affiliation: Zhejiang University of Water Resources and Electric Power, Hangzhou, China. ndhuangpw@gmail.com.
authors.forename: Pin-Wen
authors.initials: PW
authors.lastname: Huang
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D005682:Gadolinium / Q000737:chemistry*; D007700:Kinetics; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D012997:Solvents / Q000737:chemistry*
chemical_list: D002264:Carboxylic Acids; D012997:Solvents; D005682:Gadolinium
keywords: Gadolinium carboxylates; HOMO-LUMO energy gap; Interaction energy; LAB; PXE