Chemical Physics Letters, Vol.659, 237-241, 2016
The determination of resonance energy in conjugated benzenoids: A combined experimental and theoretical approach
The conjugated circuits model of aromaticity in benzenoids is reconsidered. Values for the parameters R-1, R-2, and R-3 are rederived from experimental enthalpies of formation. It is shown that the value of R-3 depends on the shape as well as the size of a 14-cycle. R-3 values are found to obey the relation R-3(pyrene) > R-3(anthracene) > R-3(phenanthrene). (C) 2016 Elsevier B.V. All rights reserved.