Odd-Number Cyclo[n]Carbons Sustaining Alternating Aromaticity.

ABSTRACT: Cyclo[n]carbons (n = 5, 7, 9, ..., 29) composed from an odd number of carbon atoms are studied computationally at density functional theory (DFT) and ab initio complete active space self-consistent field (CASSCF) levels of theory to get insight into their electronic structure and aromaticity. DFT calculations predict a strongly delocalized carbene structure of the cyclo[n]carbons and an aromatic character for all of them. In contrast, calculations at the CASSCF level yield geometrically bent and electronically localized carbene structures leading to an alternating double aromaticity of the odd-number cyclo[n]carbons. CASSCF calculations yield a singlet electronic ground state for the studied cyclo[n]carbons except for C₂₅, whereas at the

SUBMITTER: Baryshnikov GV 

PROVIDER: S-EPMC9059118 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature