Fullerenes patched by flowers

• Autorzy: Raluca Pop , Mihai Medeleanu , Mircea Diudea , Beata Szefler , Jerzy Cioslowski
• Języki publikacji: EN

Abstrakty

EN

Stability 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. [...]

Słowa kluczowe

EN

ab initio; HOMA; NICS; Circulenes; Fullerene patches

• Czasopismo: Open Chemistry
• Rocznik: 2013
• Tom: 11
• Numer: 4
• Strony: 527-534

Daty

wydano

2013-04-01

online

2013-01-23

Twórcy

autor

Raluca Pop

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

autor

Mihai Medeleanu

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

autor

Mircea Diudea

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

autor

Beata Szefler

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

autor

Jerzy Cioslowski

• Institute of Physics, University of Szczecin, 70-451, Szczecin, Poland

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Identyfikatory

DOI

10.2478/s11532-012-0191-2