ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Slavko Radenković, Ivan Gutman, Snežana Zdravković, and Marija Antić

Faculty of Science, University of Kragujevac, Kragujevac, Serbia

E-mail: slavkoradenkovic@kg.ac.rs

Abstract: 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.

Keywords: Strain energy; Benzenoid hydrocarbon; Fibonacenes; DFT calculations

Full paper is available at www.springerlink.com.

DOI: s11696-017-0143-6

Chemical Papers 71 (8) 1491–1495 (2017)