A DFT study of electronic structures, energies, and molecular properties of lithium bis[croconato]borate and its derivatives |
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Authors: | Zhao-Ming Xue Yu-Zhen Ding |
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Affiliation: | a Department of Chemistry, Anhui University, Hefei, Anhui 230039, PR China b Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, PR China |
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Abstract: | Theoretical studies on electrolyte salts, lithium biscroconato(2-)]borate (LBCB) and its derivatives, lithium croconato(2-) salicylato(2-)]borate (LCSB), and bissalicylato(2-)]borate (LBSB) are carried out using density functional theory (DFT) method and B3LYP theory level for the first time. Bidentate structures involving two oxygen atoms are preferred. Based on these conformations, a linear correlation was observed between the highest occupied molecular orbital (HOMO) energies and the limiting oxidation potentials measured by linear sweep voltammetry, which supports experimental results that strongly electron-withdrawing substituent anions are more resistant against oxidation than their organic counterparts. The correlations were also observed between ionic conductivity and binding energy, solubility and theoretical set of parameters of anion, thermal stability and the hardness (η). Wave function analyses have been performed by natural bond orbital (NBO) method to further investigate the cation-anion interactions. |
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Keywords: | DFT Lithium salts Borate Electronic structures Energies Molecular properties |
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