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|
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.