Class RearrangementRadicalReaction

  • All Implemented Interfaces:
    IReactionProcess

    public class RearrangementRadicalReaction
    extends ReactionEngine
    implements IReactionProcess

    IReactionProcess which participate in movement resonance. This reaction could be represented as [A*]-B=C => A=B-[c*]. Due to excess of charge of the atom B, the single electron of the atom A is displaced through the double bond.

    Make sure that the molecule has the correspond lone pair electrons for each atom. You can use the method:

     LonePairElectronChecker 

    It is processed by the RearrangementChargeMechanism class

      IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
      setOfReactants.addAtomContainer(new AtomContainer());
      IReactionProcess type = new RearrangementRadicalReaction();
      Object[] params = {Boolean.FALSE};
        type.setParameters(params);
      IReactionSet setOfReactions = type.initiate(setOfReactants, null);
      

    We have the possibility to localize the reactive center. Good method if you want to localize the reaction in a fixed point

    atoms[0].setFlag(CDKConstants.REACTIVE_CENTER,true);

    Moreover you must put the parameter Boolean.TRUE

    If the reactive center is not localized then the reaction process will try to find automatically the possible reactive center.

    Author:
    Miguel Rojas
    See Also:
    RearrangementChargeMechanism
    Source code:
    main
    Belongs to CDK module:
    reaction
    Created on:
    2006-05-05
    • Constructor Detail

      • RearrangementRadicalReaction

        public RearrangementRadicalReaction()
        Constructor of the RearrangementRadicalReaction object