Class HyperconjugationReaction

  • All Implemented Interfaces:

    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};
      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


    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.

    Miguel Rojas
    Source code:
    Belongs to CDK module:
    Created on:
    • Constructor Detail

      • HyperconjugationReaction

        public HyperconjugationReaction()
        Constructor of the HyperconjugationReaction object