2015
DOI: 10.1080/1536383x.2015.1013626
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A Study of the Aromaticity of the Heterofullerene C24–2nBnNn(n= 3 or 6) and C12N12Isomers

Abstract: The global aromaticity of the heterofullerene C 24-2n B n N n (n D 3 or 6) and C 12 N 12 isomers formed from the initial C 24 fullerene with D 6 symmetry, has been investigated using both the topological resonance energy (TRE) and the percentage topological resonance energy (%TRE) methods. The local aromaticity was studied using the bond resonance energy (BRE) method. Analysis was made of the effects of the types, the numbers, and the arrangements of heteroatoms on the global and local aromaticity of the molec… Show more

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Cited by 4 publications
(3 citation statements)
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References 42 publications
(57 reference statements)
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“…Studies of fullerenes that include C 20 and C 30 of Figure have been performed. , Their MNDO enthalpy of formation were computed to be Δ H f ° = 825 and 945 kcal/mol for C 20 and C 30 , respectively. The endohedral NICS value for C 20 suggests that it is aromatic, and the positive value for C 24 , that it is antiaromatic. , However, in more recent studies C 24 fullerene gave a positive NICS value at the cage center at one level of ab initio theory and a negative one at another . We note that unlike NICS(0) and NICS(1) values, which fix the distances to 0 and 1 Å above the ring currents, endohedral NICS values at the cage center involve variable radial distances and do allow direct comparisons among different size fullerenes.…”
Section: Resultsmentioning
confidence: 61%
“…Studies of fullerenes that include C 20 and C 30 of Figure have been performed. , Their MNDO enthalpy of formation were computed to be Δ H f ° = 825 and 945 kcal/mol for C 20 and C 30 , respectively. The endohedral NICS value for C 20 suggests that it is aromatic, and the positive value for C 24 , that it is antiaromatic. , However, in more recent studies C 24 fullerene gave a positive NICS value at the cage center at one level of ab initio theory and a negative one at another . We note that unlike NICS(0) and NICS(1) values, which fix the distances to 0 and 1 Å above the ring currents, endohedral NICS values at the cage center involve variable radial distances and do allow direct comparisons among different size fullerenes.…”
Section: Resultsmentioning
confidence: 61%
“…Thereby olefin and benzene ring are expected to form a large π bond with nitrogen atoms to improve its stability thought the large conjugated bonds do not appear at last. A structure C12N12 being similar to N18 was reported, Mondal [24] indicates that are slightly aromatic in nature, but Tursungul [25] doesn`t agree with him.…”
Section: Introductionmentioning
confidence: 77%
“…C 36 is the first stable hollow fullerene composed of a small number of carbon atoms to be characterized, produced by Zettl and co‐workers, [ 15,16 ] which exhibits an enhanced curved π‐system, allowing us to study the characteristics of strained fullerenes as given by low‐nuclear cages. [ 17–25 ] Recently, C 36 has served to evaluate the spin gap in supramolecular complexes [ 26 ] and the role of symmetry breaking in a single‐determinant representation of the electronic structure quantifying the role of electronic correlation [ 27 ] by the Lee group. In addition, Song and coworkers extended the studies of C 36 to the characterization of several isomers by simulating their X‐ray photoelectron spectroscopy and near‐edge X‐ray absorption fine‐structure spectra, through density functional theory, [ 28 ] as a relevant approach toward the estimation of expected patterns for the characterization of molecular structures of smaller and medium‐sized fullerenes.…”
Section: Introductionmentioning
confidence: 99%