CARP: Calculate and Animate a Reaction Path


The editor is started by clicking on a reaction entry from the table below. You can view the structure, edit it by introducing a substituent if necessary, and subsequently submit it for calculation.

These reactions have already two variables defined as reaction coordinates. The calculation results in an animated structure and a clickable energy grid.

Next: if your calculation contains a point close to a transition state, we can construct the full reaction path!
With one click the structure is refined, and the reaction path to both the product and the reactant side is calculated and shown!
CARP is a cooperation project with Prof. Fels, University of Paderborn, Germany.

CARP predefined reactions

Grid calculations to locate transition state, followed by IRC calculation to obtain reaction path

Diels-Alder reaction, cyclopentadiene/ethene Chime Jmol More on grid calculations

More on IRC calculations
Diels-Alder reaction, butadiene/ethene Chime Jmol
An intramolecular Diels-Alder reaction Chime Jmol
HCNO-ethylene 2+3 cycloaddition reaction Chime Jmol
Claisen rearrangement in CH2=CH-CH2-CH2-CH=O, with chair-like transition state Chime Jmol
Same Claisen rearrangement, with boat-like transition state Chime Jmol
Cope rearrangement in 1,5-diene, chair transition state Chime Jmol
same Cope rearrangement, with boat-like transition state Chime Jmol
"Ene"-reaction, ethene + propene / pentene Chime Jmol
SN2 reaction Chime Jmol
cyclohexane inversion Chime Jmol
pentahelicene racemization Chime Jmol

The same service can be used if you arrive at a (point close to a) transition state through one of the other Mol4D editor calculations: a TS refinement, a path calculation showing a maximum, or a grid calculation showing a saddle point.


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test reaction