substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at mp2/6-31g(d) level of theory. calculations of the nucleus-independent chemical shift (nics) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with n at b3lyp/6-31g(d) level of theory. re...

The C60 molecule and its fragments are studied using Configuration Interaction (CI) and Variational Monte Carlo (VMC) techniques, within the Hubbard model. Using benzene as a test case, we compare the results of the approximate calculations with exact calculations. The fragments of C60 studied are pyracylene, fluoranthene and corannulene. The energies, bond orders, spin– spin and charge–correla...

The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C(20)H(10)}(+), where R = H, CH(3), CH(2)Cl, CHCl(2), and CCl(3), is accomplished. Three possible isomers of {R-C(20)H(10)}(+) such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed ...

For the first time, electron-rich thiophene units were fused into the skeleton of corannulene to extend π-surfaces and tune arrangement in single crystals. Two isomeric butterfly-like thiophene-fused dibenzo[a,g]corannulenes (3 and 5) were synthesized. Isomer 3 showed p-type transport properties, with a hole mobility of 0.06 cm(2) V(-1) s(-1).

DFT calculations and X-ray crystallography were used to directly compare the reactivity of the convex carbon surfaces of C20H10-corannulene and the C60-fullerene toward the diruthenium(I,I) metal cluster.

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs withmolecular dimensions of less than a nanometer.The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cycli...

Decakis(phenylthio)corannulene has been prepared from decachlorocorannulene by direct nucleophilic substitution; electronic structure properties and the X-ray crystal structure were determined and compared to predictions made by ab initio quantum chemical calculations.

Five-fold symmetric substituted corannulene derivatives that display liquid-crystalline behavior and organogelation properties were prepared by coupling of N-azidoethyl long-chain fatty acid amides to sym-pentabutynyl corannulenes via dipolar cycloaddition chemistry.

An exhaustive computational study at the M05-2X/cc-pVDZ level which explores the binding possibilities of cations (Li(+), Na(+), K(+) and Cu(+)) to the concave and convex sides of the hub and rim rings of prototypical buckybowls, sumanene (C(21)H(12)) and corannulene (C(20)H(10)), has been carried out. Five distinct minima on the potential energy surface of sumanene and four on the potential en...