Package org.openscience.cdk.reaction.type

Class HyperconjugationReaction

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
org.openscience.cdk.reaction.type.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 Details

    • HyperconjugationReaction

      public HyperconjugationReaction()
      Constructor of the HyperconjugationReaction object

  • Method Details