Next Article in Journal
Effect Analysis of Mineral Salt Concentrations on Nosiheptide Production by Streptomyces actuosus Z-10 Using Response Surface Methodology
Previous Article in Journal
Phytotoxicity of 4,8-Dihydroxy-1-tetralone Isolated from Carya cathayensis Sarg. to Various Plant Species
Previous Article in Special Issue
Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis
Article Menu
Issue 10 (October) cover image

Export Article

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

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, Bydgoszcz 85-096, Poland
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)


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

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).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Szefler, B.; Diudea, M.V. Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems. Molecules 2014, 19, 15468-15506.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top