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Exploration of reaction paths for the interconversion of conformers of calix [4] arenes using MMP2
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1990
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Circular Hydrogen BondingEngineeringComputational ChemistryMmp2 CalculationsChemistryReaction PathsInorganic CompoundInorganic ChemistryPhysicsChemical BondConformational StudyPhysical ChemistryQuantum ChemistryCrystallographyInorganic SynthesisTransition Metal ChalcogenidesNatural SciencesApplied PhysicsHydrogen BondMain Group Chemistry
MMP2 calculations have been carried out to calculate the energies of activation for the interconversion of the p-isopropylcalix[4]arene conformers. They show that most of the barrier to inversion is to disrupt the circular hydrogen bonding.