Effect of size, charge, and spin state on Hückel and Baird aromaticity in [ <i>N</i> ]annulenes
Louis Van Nyvel, Mercedes Alonso, Miquel Solà
Abstract
A systematic investigation is carried out for the lowest-lying triplet state of neutral and charged [ N ]annulenes with N = 12–66. Our aromatic stabilization energies prove that energetic (de)stabilization is important only for small annulenes.
Topics & Concepts
AnnuleneAromaticityHückel methodCharge (physics)Computational chemistrySpin (aerodynamics)ChemistryExtended Hückel methodChemical physicsState (computer science)PhysicsThermodynamicsQuantum mechanicsMathematicsOrganic chemistryMoleculeMolecular orbitalAlgorithmSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and ApplicationsGraph theory and applications