Details
| Original language | English |
|---|---|
| Article number | e25395 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 117 |
| Issue number | 16 |
| Early online date | 24 Apr 2017 |
| Publication status | Published - 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.
Keywords
- Car–Parrinello molecular dynamics, mechanochemistry, photochemistry
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: International Journal of Quantum Chemistry, Vol. 117, No. 16, e25395, 15.08.2017.
Research output: Contribution to journal › Article › Research › 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 -