LAQUICOM — Laboratorio de Química Computacional, Centro de Investigación en Materiales Avanzados (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109, Mexico
Abstract:
Three different approaches have been considered to determinate the aromatic character of isomeric thiadiazoles. Several indices have been obtained from calculations made in the context of nonlocal (B3LYP) density functional calculations. The results were compared with the existing experimental evidence for analog heterocycles. It is concluded that the thiadiazoles are aromatic compounds, with a larger aromatic character than pyrrole, thiophene and furan. The monoxide and dioxide derivatives are shown to be non-aromatic or antiaromatic molecules.