Class HyperconjugationReaction

  • All Implemented Interfaces:
    IReactionProcess

    public class HyperconjugationReaction
    extends ReactionEngine
    implements IReactionProcess

    HyperconjugationReaction is the stabilizing interaction that results from the interaction of the electrons in a s-bond (for our case only C-H) with an adjacent empty (or partially filled) p-orbital.

    Based on the valence bond model of bonding, hyperconjugation can be described as "double bond - no bond resonance"

    This reaction could be represented like

    [C+]-C => C=C + [H+] 
      IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
      setOfReactants.addAtomContainer(new AtomContainer());
      IReactionProcess type = new HyperconjugationReaction();
      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
    Source code:
    main
    Belongs to CDK module:
    reaction
    Created on:
    2006-07-04
    • Constructor Detail

      • HyperconjugationReaction

        public HyperconjugationReaction()
        Constructor of the HyperconjugationReaction object