Theoretical Study of Strained Carbon‐based Nanobelts: Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

“…The choice of the M06-2X functional 73 is motivated by a previous study showing that this method provides sufficiently accurate structures for cyclic nanorings compared with the long-range dispersion-corrected M06-2X-D3(BJ) extension. 74 Then, the FT-DFT calculations were done at the (unrestricted) TPSS/def2-TZVP level using the ORCA 4.0.0.2 package 75…”

Zigzag Hydrocarbon Belts

“…As an illustrative chronology given in Table 1 shows, the chemistry of zigzag hydrocarbon belts is a relatively young or emerging research area. The first report of zigzag hydrocarbon belts as imaginary molecules may date back to 1954 when Heilbronner 23 calculated the eigenvalues of molecular orbitals of the fully conjugated belt [12]arene. Noteworthily, it took more than three decades before the observation of carbon nanotubes by Iijima in 1991.…”

“…[1][2][3] In addition, the belt molecules, especially the fully conjugated ones, are predicted, based on theoretical calculations, to possess outstanding physical and chemical properties. [4][5][6][7][8][9][10][11][12] Furthermore, the cylindrical cavity of varied sizes and electronic features would engender zigzag hydrocarbon belts unique and useful macrocyclic hosts in supramolecular chemistry. 13 Moreover, the carbon skeletons of these belts can be viewed as the shortest segments of zigzag single-walled carbon nanotubes.…”

“…They are potential templates to grow structurally well-defined and uniform zigzag carbon nanotubes, which are essential to-and the prerequisite forpractical applications of carbon nanotubes in advanced technology. 14,15 For example, pure (8,0) and (12,0) zigzag single-walled carbon nanotubes are semiconducting and metallic, respectively. 16,17 Finally, construction of zigzag hydrocarbon belts still remains one of the most formidable challenges in synthetic chemistry.…”

Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

“…This molecular engineering strategy would lead to D-A nanohoops of potential interest as ambipolar semiconductors, due to the concomitant presence of p-type and n-type moieties, a strategy previously adopted in the design of other core-extended conjugated organic semiconductors. [30] Several computational investigations have contributed to get insight on the unique properties of CPPs, covering structural, energetic, electronic, magnetic properties [9,10,17,31,32,33] along with their potential application in optoelectronics [34], for instance as thermally activated delayed fluorescence emitters. [35] In addition, charge transport properties of [n]CPPs were initially explored through the estimate of intramolecular reorganization energies and electronic couplings.…”