Affiliation:
1. INFIQC CONICET and Departamento de Química Teórica y Computacional Facultad de Ciencias Químicas Universidad Nacional de Córdoba, Ciudad Universitaria Córdoba 5000 Argentina
2. Department of Chemistry University of North Florida 1, UNF Drive Jacksonville Florida 32224 USA
Abstract
AbstractDications and dianions derived from fused PAHs and hetero‐PAHs were investigated by means of DFT calculations. The electronic, energetic, and structural features of the singlet and triplet electronic states of these doubly charged species were computationally determined and compared with those of the corresponding neutral parent aromatic and heteroaromatic compounds. The aromatic, nonaromatic or antiaromatic character of the studied diions was evaluated via magnetic criteria, namely NICS and 1H NMR chemical shifts, and by the HOMA structural index. Linear correlations were revealed between the computed HOMO‐LUMO gaps and the magnetic parameters which could serve as a guiding tool in the modulation of molecular properties, and for designing new materials derived from this type of compounds.