Strain in strain-free benzenoid hydrocarbons: The case of fibonacenes

Abstract

© 2017 Institute of Chemistry, Slovak Academy of Sciences. In a recent paper (Radenkovic et al. Chem Phys Lett 625:69-72, 2015), a new method for quantifying the strain energy in benzenoid molecules, resulting from the repulsion between the bay H-atoms was elaborated. In this work, we present a modified procedure, capable of estimating the strain energy in a single-step calculation. Strain energies were obtained at the B3LYP/def2-TZVP level of density functional theory. It was found that in benzenoid molecules with a single bay region, the strain energy is essentially constant, equal to around 7.3 kJ/mol. On the other hand, in the case of the first four members of the fibonacene series, the strain energy is found to be linearly proportional to the number of bay regions.