0000000000447639

AUTHOR

Peter Politzer

showing 2 related works from this author

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in diels-alder reactions

2014

We have computationally compared three Diels-Alder cycloadditions involving cyclopentadiene and substituted ethylenes; one of the reactions is synchronous, while the others are slightly or highly asynchronous. Synchronicity and weak asynchronicity are characterized by the reaction force constant κ(ξ) having just a single minimum in the transition region along the intrinsic reaction coordinate ξ, while for high asynchronicity κ(ξ) has a negative maximum with minima on both sides. The electron localization function (ELF) shows that the features of κ(ξ) can be directly related to the formation of the new C-C bonds between the diene and the dienophile. There is thus a striking complementarity b…

CyclopentadieneDieneGeneral Physics and AstronomyBond formationElectron localization functionMaxima and minimachemistry.chemical_compoundchemistryReactionComputational chemistryChemical physicsComplementarity (molecular biology)Physical and Theoretical ChemistryConstant (mathematics)
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Definition of the halogen bond (IUPAC Recommendations 2013)

2013

This recommendation proposes a definition for the term “halogen bond”, which designates a specific subset of the inter- and intramolecular interactions involving a halogen atom in a molecular entity.

Halogen bondComputational chemistryChemistryGeneral Chemical EngineeringIntramolecular forceChemical nomenclatureSupramolecular chemistryAtom (order theory)Organic chemistryGeneral ChemistryMolecular entityPure and Applied Chemistry
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