Fullerenes patched by flowers-Reference-Cited by-同舟云学术

Fullerenes patched by flowers

Published:2013-04-01 Issue:4 Volume:11 Page:527-534
ISSN:2391-5420
Container-title:Open Chemistry
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Author:

Pop Raluca¹,Medeleanu Mihai²,Diudea Mircea³,Szefler Beata⁴,Cioslowski Jerzy⁵

Affiliation:

1. 1National Institute for Research and Development in Electrochemistry and Condensed Matter, 300569, Timisoara, Romania

2. 2Faculty of Industrial Chemistry and Environmental Engineering, University “POLITEHNICA” of Timisoara, 300006, Timisoara, Romania

3. 3Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania

4. 4Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, 85-950, Bydgoszcz, Poland

5. 5Institute of Physics, University of Szczecin, 70-451, Szczecin, Poland

Abstract

AbstractStability measures, such as the total energy and the HOMO-LUMO gap, calculated at the Hartree-Fock and DFT levels of theory, and the aromatic character of five circulenes/flowers with a hexagonal core and petals consisting of 5-, 6- and 7-membered rings are investigated. Geometric (HOMA) and magnetic (NICS) criteria are used to estimate the local aromatic character of every ring of the investigated circulenes. The local aromaticity of the coronene and sumanene patches in two tetrahedrally spanned fullerenes were calculated and compared with the HOMA and NICS values of the corresponding isolated circulenes.

Publisher

Walter de Gruyter GmbH

Subject

Materials Chemistry,General Chemistry

Link

http://link.springer.com/content/pdf/10.2478/s11532-012-0191-2.pdf

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