Name
Title | ||
|---|---|---|
Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies. |
Abstract | ||
|---|---|---|
The formation and physicochemical properties of polymer electrolytes strongly depend on the lattice energy of metal salts. An indirect but efficient way to estimate the lattice energy through the relationship between the heterolytic bond dissociation and lattice energies is proposed in this work. The heterolytic bond dissociation energies for alkali metal compounds were calculated theoretically using the Density Functional Theory (DFT) of B3LYP level with 6-311+G(d,p) and 6-311+G(2df,p) basis sets. For transition metal compounds, the same method was employed except for using the effective core potential (ECP) of LANL2DZ and SDD on transition metals for 6-311+G(d,p) and 6-311+G(2df,p) calculations, respectively. The dissociation energies calculated by 6-311+G(2df,p) basis set combined with SDD basis set were better correlated with the experimental values with average error of ca. +/-1.0% than those by 6-311+G* combined with the LANL2DZ basis set. The relationship between dissociation and lattice energies was found to be fairly linear (r > 0.98). Thus, this method can be used to estimate the lattice energy of an unknown ionic compound with reasonably high accuracy. We also found that the dissociation energies of transition metal salts were relatively larger than those of alkaline metal salts for comparable ionic radii. (C) 2001 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2002 | 10.1002/jcc.1048 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
density functional theory,effective core potential,lattice energy,bond dissociation energy,metal salts | Ionic radius,Alkali metal,Computational chemistry,Chemistry,Density functional theory,Heterolysis,Basis set,Lattice energy,Ionic compound,Bond-dissociation energy | Journal |
Volume | Issue | ISSN |
22 | 8 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Chang Kon Kim | 1 | 2 | 2.75 |
| Hongok Won | 2 | 0 | 0.34 |
| Hoon Sik Kim | 3 | 0 | 0.68 |
| Yong Soo Kang | 4 | 0 | 5.41 |
| Hong Guang Li | 5 | 0 | 0.68 |
| Chan Kyung Kim | 6 | 20 | 7.00 |