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 Diels-Alder reaction, butadiene/ethene using Chime or using Jmol An intramolecular Diels-Alder reaction HCNO-ethylene 2+3 cycloaddition reaction Claisen rearrangement in CH₂=CH-CH₂-CH₂-CH=O, with chair-like transition state Same Claisen rearrangement, with boat-like transition state Cope rearrangement in 1,5-diene, chair transition state same Cope rearrangement, with boat-like transition state "Ene"-reaction, ethene + propene / pentene S_N2 reaction cyclohexane inversion pentahelicene racemization	More on grid calculations More on IRC calculations

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

CARP: Calculate and Animate a Reaction Path

CARP predefined reactions

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