A benchmark study of aromaticity indexes for benzene, pyridine and the diazines – I. Ground state aromaticity
Jacob Pedersen, Kurt V. Mikkelsen
Abstract
Five different aromaticity indexes are benchmarked for benzene, pyridine and the diazines in their ground states.
Topics & Concepts
AromaticityBasis setBenzeneComputational chemistryGround stateChemistryPyridineRing (chemistry)Basis (linear algebra)Density functional theoryMoleculeQuantum mechanicsPhysicsMathematicsOrganic chemistryGeometrySynthesis and Properties of Aromatic CompoundsFree Radicals and AntioxidantsAdvanced Chemical Physics Studies