Kim, CK Won, JO Kim, HS Kang, YS Li, HG Kim, CK 2024-01-21T12:14:23Z 2024-01-21T12:14:23Z 2021-09-05 2001-06 0192-8651 https://pubs.kist.re.kr/handle/201004/140458 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. English WILEY-BLACKWELL EFFECTIVE CORE POTENTIALS MOLECULAR CALCULATIONS CONSTANTS FORMULA VOLUMES Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies Article 10.1002/jcc.1048 1 JOURNAL OF COMPUTATIONAL CHEMISTRY, v.22, no.8, pp.827 - 834 JOURNAL OF COMPUTATIONAL CHEMISTRY 22 8 827 834 scie scopus 000168309500003 2-s2.0-20644458763 Chemistry, Multidisciplinary Chemistry Article EFFECTIVE CORE POTENTIALS MOLECULAR CALCULATIONS CONSTANTS FORMULA VOLUMES density functional theory effective core potential lattice energy bond dissociation energy metal salts