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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.