Package org.openscience.cdk.reaction.type

Class HeterolyticCleavageSBReaction

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
org.openscience.cdk.reaction.type.HeterolyticCleavageSBReaction
All Implemented Interfaces:
IReactionProcess
public class HeterolyticCleavageSBReaction extends ReactionEngine implements IReactionProcess

IReactionProcess which a bond is broken displacing the electron to one of the atoms. The mechanism will produce one atom with excess of charge and the other one deficiency. Depending of the bond order, the bond will be removed or simply the order decreased. As there are two directions for displacing a bond in a polar manner, each case is investigated twice:

A-B => [A+] + |[B-]
A-B => |[A-] + [B+]

It will not be created structures no possible, e.g; C=O => [C-][O+].

Below you have an example how to initiate the mechanism.

It is processed by the HeterolyticCleavageMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new HeterolyticCleavageSBReaction();
  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 specify 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 specified then the reaction process will try to find automatically the possible reaction centers.

Author:
Miguel Rojas
See Also:
Source code:
main
Belongs to CDK module:
reaction
Created on:
2006-06-09

  • Constructor Details

    • HeterolyticCleavageSBReaction

      public HeterolyticCleavageSBReaction()
      Constructor of the HeterolyticCleavageSBReaction object.

  • Method Details