Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1400928 | Journal of Molecular Structure | 2016 | 7 Pages |
Abstract
Moreover, optimized geometries and binding energies of [Pr(III)(cis-TFSA)5]2â, [Nd(III)(cis-TFSA)5]2â, and [Dy(III)(cis-TFSA)5]2â clusters were also investigated by DFT calculations using the ADF package. The bonding energy, ÎEb, was calculated as ÎEb = Etot(cluster) â Etot(RE3+) â nEtot([TFSA]â), and ÎEb ([Pr(III)(cis-TFSA)5]2â), ÎEb([Nd(III)(cis-TFSA)5]2â), and ÎEb([Dy(III)(cis-TFSA)5]2â) were calculated to be â4238.6 ± 6.8, â4362.3 ± 8.2, and â4284.2 ± 7.4 kJ molâ1, respectively. This series of structural results allows us to conclude that [Dy(III)(cis-TFSA)5]2â clusters are more stable state than the [Pr(III)(cis-TFSA)5]2â clusters in [P2225][TFSA]. Furthermore, the average atomic charges and the bond distances of these clusters were consistent with the thermodynamic properties.
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Authors
Keita Kuribara, Masahiko Matsumiya, Katsuhiko Tsunashima,