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Open AccessReview

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

1
Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, Bydgoszcz 85-096, Poland
2
Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany Janos street 11, Cluj-Napoca RO-400028, Romania
*
Author to whom correspondence should be addressed.
Molecules 2014, 19(10), 15468-15506; https://doi.org/10.3390/molecules191015468
Received: 2 July 2014 / Revised: 21 August 2014 / Accepted: 10 September 2014 / Published: 26 September 2014
(This article belongs to the Special Issue Quantum Information in Molecular Structures and 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 computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d) construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules. View Full-Text
Keywords: ab initio; HOMA; NICS; nanotube junction; circulene; fullerene; polybenzene; periodic network; vibrational spectra ab initio; HOMA; NICS; nanotube junction; circulene; fullerene; polybenzene; periodic network; vibrational spectra
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Szefler, B.; Diudea, M.V. Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems. Molecules 2014, 19, 15468-15506.

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