publication . Article . 2013

Force distribution analysis of mechanochemically reactive dimethylcyclobutene.

Wenjin Li; Scott A. Edwards; Lanyuan Lu; Tomas Kubar; Sandeep P. Patil; Helmut Grubmüller; Gerrit Groenhof; Frauke Gräter;
Open Access English
  • Published: 26 Aug 2013
Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. The self-consistent density functional tight binding (SCC-DFTB) method accurately described the force-dependent ring-opening kinetics of tDCB, showing quantitative agreement with both experimental and computational data at higher levels. Mechanical force was applied in two ...
free text keywords: Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics, Kinetics, Molecule, Acceleration, Photochemistry, Tight binding, Chemistry, Cyclobutene, chemistry.chemical_compound, Computational chemistry, Chemical physics, Molecular dynamics, Mechanochemistry, Polymer, chemistry.chemical_classification
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Article . 2013
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