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.
Highlights
The publication of the present article was prompted by the recent paper of Nikolić, Milicević, and Trinajstić about the quantitative structure-property relationships (QSPR) study of polarographic half-wave reduction potentials (E1⁄2 values) of benzenoid hydrocarbons.[1]
In the present study we find that a second strongly correlated parameter is the number of adjacent zeros in the code of catafusenes
Results and discussion of QSPR for E1⁄2 values Figure 1 presents the structures, dualist graphs, and codes of the 31 catafusenes in the same order as in Bergman’s paper[8]
Summary
The publication of the present article was prompted by the recent paper of Nikolić, Milicević, and Trinajstić about the QSPR study of polarographic half-wave reduction potentials (E1⁄2 values) of benzenoid hydrocarbons.[1]. In the present study we find that a second strongly correlated parameter (not yet tested in QSPR studies of E1⁄2) is the number of adjacent zeros in the code of catafusenes.
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