Details
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | e25395 |
| Fachzeitschrift | International Journal of Quantum Chemistry |
| Jahrgang | 117 |
| Ausgabenummer | 16 |
| Frühes Online-Datum | 24 Apr. 2017 |
| Publikationsstatus | Veröffentlicht - 15 Aug. 2017 |
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.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Atom- und Molekularphysik sowie Optik
- Physik und Astronomie (insg.)
- Physik der kondensierten Materie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: International Journal of Quantum Chemistry, Jahrgang 117, Nr. 16, e25395, 15.08.2017.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - A single-molecule reaction cascade
T2 - First-principles molecular dynamics simulation
AU - Frank, Irmgard
N1 - Publisher Copyright: © 2017 Wiley Periodicals, Inc.
PY - 2017/8/15
Y1 - 2017/8/15
N2 - 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.
AB - 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.
KW - Car–Parrinello molecular dynamics
KW - mechanochemistry
KW - photochemistry
UR - http://www.scopus.com/inward/record.url?scp=85018917911&partnerID=8YFLogxK
U2 - 10.1002/qua.25395
DO - 10.1002/qua.25395
M3 - Article
AN - SCOPUS:85018917911
VL - 117
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 16
M1 - e25395
ER -