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A single‐molecule reaction cascade: First‐principles molecular dynamics simulation
Author(s) -
Frank Irmgard
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25395
Subject(s) - mechanochemistry , molecular dynamics , cascade , computational chemistry , molecule , chemistry , reaction dynamics , cascade reaction , reaction conditions , nanotechnology , chemical physics , materials science , catalysis , organic chemistry , chromatography
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.