Publication details
Studium sorpce iontů na π-systém v solventu za působení elektrického pole metodami kvantové chemie
| Title in English | Study of ion sorption on ?-system in solvent and electric field using quantum chemistry methods |
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| Authors | |
| Year of publication | 2016 |
| Type | Conference abstract |
| Citation | |
| Description | The aim of this study is the analysis of interactions between aromatic system and monovalent ions in the presence of external electric field and implicit solvent. The results show multistep association/dissociation pathway for harder ions. This was confirmed by inclusion of six explicit water molecules into the model. The analysis of vertical excited electronic states consistently with the delocalization index of Quantum Theory of Atoms in Molecules (QTAIM) show different contributions of classical and quantum stabilization of anion-? vs. cation-? bonds. |
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