QSPR correlations of half-wave reduction potentials of cata-condensed benzenoid hydrocarbons

Abstract

Polarographic half-wave reduction potentials of 31 cata-condensed benzenoid hydrocarbons were estimated by using lowest unoccupied molecular orbital energies (ELUMO), an indicator of the number of linearly-fused benzenoid rings (n), and distance-based topological indices. The first two parameters account for most of the variance. A parallelism between experimentally measured measured Diels-Alder reactivity and polarographic half-wave reduction potentials is illustrated by a correlation between these data. ©ARKAT.