Aromaticity of Even-Number Cyclo[n]carbons (n = 6-100).

ABSTRACT: The recently synthesized cyclo[18]carbon molecule has been characterized in a number of studies by calculating electronic, spectroscopic, and mechanical properties. However, cyclo[18]carbon is only one member of the class of cyclo[n]carbons-standalone carbon allotrope representatives. Many of the larger members of this class of molecules have not been thoroughly investigated. In this work, we calculate the magnetically induced current density of cyclo[n]carbons in order to elucidate how electron delocalization and aromatic properties change with the size of the molecular ring (n), where n is an even number between 6 and 100. We find that the Hückel rules for aromaticity (4k + 2) and antiaromaticity (4k) become degenerate for large C_n

SUBMITTER: Baryshnikov GV 

PROVIDER: S-EPMC7770816 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature