Nucleophilic addition of carbon-centered nucleophiles to nanographene ketones represents a valuable late-stage method for the functionalization zigzag nanographenes, but its use is rare in chemical literature. Using two model systems, non-Kekulé triangulene-4,8-dione and Kekulé anthanthrone, we identify unexpected regioselectivities uncover rules that govern these reactions. Considering large n...

Benzene is one of the basic building blocks of organic molecules. One of the reasons for benzene’s ubiquity is its unusual ring structure first discovered by Kekulé in 1865. In this paper, we show that a simple symmetry-based analysis can narrow down possible benzene structures to three ring ones, including the Kekulé’s ring. Thus, Kekulé’s benzene structure provides a good pedagogical example ...

Carbon nanotubes (CNTs) are composed of cylindrical graphite sheets consisting of sp(2) carbons. Due to their structure CNTs are considered to be aromatic systems. In this work the number of Kekulé structures (K) in "armchair" CNTs was estimated by using the transfer matrix technique. All Kekulé structures of the cyclic variants of naphthalene and benzo[c]phenanthrene have been generated and th...

Abstract The effects of second-neighbor interactions in Kekulé-Y patterned graphene electronic properties are studied starting from a tight-binding Hamiltonian. Thereafter, low-energy effective Hamiltonian is obtained by projecting the high energy bands at ? point into subspace defined Kekulé wave vector. spectrum low excellent agreement with one numerical diagonalization full main effect secon...

A hexaradicaloid molecule with alternating Kekulé and non-Kekulé connectivities between adjacent spin centers was obtained by fusing two conjugation motifs in Chichibabin Schlenk hydrocarbons into a coronoid structure. 1H NMR, ESR, SQUID experiments computational analyses show that the system has singlet ground state significant character (?0=0.826, ?1=?2=0.773). It multiple thermally accessibl...

altan derivatives of polycyclic conjugated hydrocarbons were recently introduced and studied in theoretical organic chemistry. we now provide a generalization of the altan concept, applicable to any graph. several earlier noticed topological properties of altan derivatives of polycyclic conjugated hydrocarbons are shown to be the properties of all altan derivatives of all graphs. among these ar...