Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective.
J Phys Chem B
; 126(4): 766-777, 2022 02 03.
Article
en En
| MEDLINE
| ID: mdl-35034453
ABSTRACT
The theoretical treatment of ionic liquids must focus now on more realistic models while at the same time keeping an accurate methodology when following recent ionic liquids research trends or allowing predictability to come to the foreground. In this Perspective, we summarize in three cases of advanced ionic liquid research what methodological progress has been made and point out difficulties that need to be overcome. As particular examples to discuss we choose reactions, chirality, and radicals in ionic liquids. All these topics have in common that an explicit or accurate treatment of the electronic structure and/or intermolecular interactions is required (accurate methodology), while at the same time system size and complexity as well as simulation time (realistic model) play an important role and must be covered as well.
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Líquidos Iónicos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Phys Chem B
Asunto de la revista:
QUIMICA
Año:
2022
Tipo del documento:
Article