Abstract
The effects of increasing size and tetra-methylation over dimerization, electronic and magnetic properties of the pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene and dicyclopenta-[b,i]-anthracene series, were studied. Potential energy surfaces were evaluated using the hybrid-density functionals BHandH and LC-wPBE. Our results suggest a linear scaling of the dimers stabilization and interaction energies. NICS values indicate that, there are no effects over the five member rings antiaromaticity, however the central rings are slightly aromatic for the largest molecules. The presence of methyl groups has a small effect over the reactivity of the molecules, while the increasing of system-size increases the reactivity of the five membered-rings.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
