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
Authors

NOVÁK Martin FOROUTANNEJAD Cina MAREK Radek

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.
Related projects:

You are running an old browser version. We recommend updating your browser to its latest version.

More info