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Molecules 2014, 19(10), 15468-15506; doi:10.3390/molecules191015468

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.
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)

Abstract

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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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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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