A single-molecule reaction cascade
First-principles molecular dynamics simulation
- verfasst von
- Irmgard Frank
- Abstract
The success of mechanochemistry is continued with the targeted organic synthesis of functional nano-scale devices. In the present theoretical study, first principles molecular dynamics simulations are performed for a recently synthesized three-ring system that functions as a molecular reaction cascade. Mechanochemical and photochemical reaction conditions are investigated. The system was designed in a way that three bonds would break consecutively in mechanochemical and sonochemical setups. We succeeded to simulate the reaction mechanisms with first-principles molecular dynamics simulations and discuss the stereochemistry.
- Organisationseinheit(en)
-
AG Simulation chemischer Dynamik
- Typ
- Artikel
- Journal
- International Journal of Quantum Chemistry
- Band
- 117
- ISSN
- 0020-7608
- Publikationsdatum
- 15.08.2017
- Publikationsstatus
- Veröffentlicht
- Peer-reviewed
- Ja
- ASJC Scopus Sachgebiete
- Atom- und Molekularphysik sowie Optik, Physik der kondensierten Materie, Physikalische und Theoretische Chemie
- Elektronische Version(en)
-
https://doi.org/10.1002/qua.25395 (Zugang:
Geschlossen)
