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Fullerenes patched by flowers with octagonal core
- Source :
- Open Chemistry, Vol 12, Iss 1, Pp 90-97 (2014), BASE-Bielefeld Academic Search Engine
- Publication Year :
- 2014
- Publisher :
- De Gruyter, 2014.
-
Abstract
- The aromatic character of three different flowers of general formula [n:(p i,p j)n/2], namely [8:(5,7)4], [8:(6,6)4] and [8:(5,6)4], has been evaluated by means of geometric (HOMA index), energetic (heats of formation) and magnetic criteria (NICS index, exaltation of magnetic susceptibility). Also, the reactivity descriptors within the DFT approach -absolute hardness, electrophilicity, Fukui functions — have been computed. All the different methods used for estimating the aromaticity led to a unitary conclusion. Two fullerene structures, patched by the most stable 8-Sumanene flower, have been designed and evaluated by means of ab initio computations
- Subjects :
- Patched
Fullerene
NICS
Chemistry
Aromaticity
General Chemistry
Magnetic susceptibility
Standard enthalpy of formation
lcsh:Chemistry
Crystallography
Isodesmic reactions
Circulenes
lcsh:QD1-999
Computational chemistry
Core (graph theory)
Materials Chemistry
Ab initio computations
Reactivity (chemistry)
Fullerenes
Subjects
Details
- Language :
- English
- ISSN :
- 23915420
- Volume :
- 12
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- Open Chemistry
- Accession number :
- edsair.doi.dedup.....f885f9092b585f3dc33ce292263bed6d