Fullerenes patched by flowers with octagonal core

• Authors: Raluca Pop , Mihai Medeleanu , Mircea Diudea , Beata Szefler , Jerzy Cioslowski
• Languages of publication: EN

Abstracts

EN

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 [...]

Keywords

EN

Fullerenes; Circulenes; Aromaticity; NICS; Isodesmic reactions

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2014
• Volume: 12
• Issue: 1
• Pages: 90-97

Dates

published

1 - 1 - 2014

online

27 - 10 - 2013

Contributors

author

Raluca Pop

• University of Medicine and Pharmacy “Victor Babeş” Timisoara, Faculty of Pharmacy, Eftimie Murgu Square 2, 300041, Timişoara, Romania

author

Mihai Medeleanu

• Faculty of Industrial Chemistry and Environmental Engineering, University “POLITEHNICA” of Timisoara, 300006, Timisoara, Romania

author

Mircea Diudea

• Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028, Cluj, Romania

author

Beata Szefler

• Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-950, Bydgoszcz, Poland

author

Jerzy Cioslowski

• Institute of Physics, University of Szczecin, Szczecin, Poland

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Identifiers

DOI

10.2478/s11532-013-0358-5