HOMER: a reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states
Enrique M. Arpa, Bo Durbeej
Abstract
state of both carbocyclic and heterocyclic compounds based on high-level quantum-chemical calculations. Considering CC, CN, NN and CO bonds and testing the parametrization using calculated magnetic data as reference, we find that the description of ESA and ESAA by HOMER is superior to that afforded by the original HOMA scheme, and that it reaches the same overall quality as HOMA does for GSA and GSAA. Furthermore, we demonstrate that the derived HOMER parameters can be used for predictive modeling of ESA and ESAA at very different levels of theory. Altogether, the results highlight the potential of HOMER to facilitate future studies of ESA and ESAA.
Topics & Concepts
AromaticityAntiaromaticityExcited stateHarmonic oscillatorQuantum chemicalState (computer science)HarmonicQuantumChemistryPhysicsComputational chemistryAtomic physicsQuantum mechanicsMoleculeComputer scienceAlgorithmSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and ApplicationsAdvanced Chemical Physics Studies