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Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computati...

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Gardado en:
Principais autores: Beata Szefler, Mircea V. Diudea
Formato: Artigo
Idioma:Inglês
Publicado: MDPI AG 2014-09-01
Series:Molecules
Assuntos:
ab initio
HOMA
NICS
nanotube junction
circulene
fullerene
polybenzene
periodic network
vibrational spectra
Acceso en liña:http://www.mdpi.com/1420-3049/19/10/15468
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