Aromatic hydrocarbon belts (AHCBs) have fascinated scientists for over half a century
because of their aesthetically appealing structures and potential applications in the field of …

Belt-like molecules have been attracting considerable interest of not only synthetic but also
theoretical chemists for a number of reasons. First, belt-shaped molecules have been …

Technologies for the creation of topological carbon nanostructures have greatly advanced
synthetic organic chemistry and materials science. Although simple molecular nanocarbons …

In this paper, we theoretically explore the physical mechanism of the fluorescent origin and
chiral nature of Möbius carbon nanobelts. The electron–hole recombination is promoted by …

Shape-persistent, nanosized macrocycles that are composed of only sp-and sp2-hydridized
carbon atoms on their perimeter (conjugated molecular loops and belts) have attracted …

Zigzag hydrocarbon belts have been fascinating chemists and materials scientists for
decades because of their aesthetically appealing molecular structures, outstanding physical …

The electronic ground states of [n] cyclacenes, as well as short-zigzag nanotubes, computed
at unrestricted broken spin-symmetry density functional theory (UBS-DFT), were found to be …

Open-shell singlet diradicals are difficult to model accurately within conventional Kohn−
Sham (KS) density-functional theory (DFT). These methods are hampered by spin …

Cyclacenes, C4 n H2 n, consist of n linearly fused benzene rings that are arranged to result
in a closed nanohoop structure. Cyclacenes are thus the cyclic versions of acenes and have …

Progress in organic synthesis opens exploration of a rich diversity of molecules with
interesting new structural topologies. This is the case of a recently synthesized helically …