@TestClass(value="org.openscience.cdk.reaction.type.HyperconjugationReactionTest") 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+]
IMoleculeSet setOfReactants = DefaultChemObjectBuilder.getInstance().newMoleculeSet(); setOfReactants.addMolecule(new Molecule()); 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.
mechanism, paramsMap, paramsMap2
Constructor and Description |
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HyperconjugationReaction()
Constructor of the HyperconjugationReaction object
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Modifier and Type | Method and Description |
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ReactionSpecification |
getSpecification()
Gets the specification attribute of the HyperconjugationReaction object
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IReactionSet |
initiate(IMoleculeSet reactants,
IMoleculeSet agents)
Initiate process.
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getParameterClass, getParameterList, setParameterList
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
getParameterClass, getParameterList, setParameterList
public HyperconjugationReaction()
@TestMethod(value="testGetSpecification") public ReactionSpecification getSpecification()
getSpecification
in interface IReactionProcess
@TestMethod(value="testInitiate_IMoleculeSet_IMoleculeSet") public IReactionSet initiate(IMoleculeSet reactants, IMoleculeSet agents) throws CDKException
initiate
in interface IReactionProcess
reactants
- reactants of the reaction.agents
- agents of the reaction (Must be in this case null).CDKException
- Description of the Exception