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Cyclic Carbon Polyynes

  • Lorentz Jäntschi
  • Sorana D. Bolboacă
  • Dusanka Janezic
Chapter
Part of the Carbon Materials: Chemistry and Physics book series (CMCP, volume 9)

Abstract

Monocyclic rings with even carbon atoms, from 6 to 24, were studied using five restricted Hartree–Fock computational refinements (STO-3G, 3-21G, 6-31G*, RI-MP2/6-31G*, and RI-MP2/6-311G*) in order to identify stable polyyne rings. Polyyne rings with 24 carbon atoms were revealed to be stable, and a crossed cyclic polyyne, with 4 such rings, was designed in order to evaluate its condensed state stability. Density functional theory calculation was performed on this nanostructure. The study predicted stable monocyclic polyyne for a number of C atoms equal or higher than 16. The distance between carbon atoms followed an exponential decay to a limit value very near to the distance in C24 polyyne, sustaining its stability. The condensed 4C24 polyyne seemed to be stable, with a sum of bond order per atom of 3.78. The total energy value calculation leads to the conclusion that condensation by crossing the rings failed to provide supplementary stabilization, but also did not induce destabilization. The theoretical IR spectrum as well as the thermodynamic parameters of 4C24 polyyne was rationalized from a molecular dynamics study.

Keywords

Cyclic polyyne Condensation Computational approach Quantum chemistry 

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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Lorentz Jäntschi
    • 1
    • 2
    • 3
    • 4
  • Sorana D. Bolboacă
    • 3
    • 5
  • Dusanka Janezic
    • 6
  1. 1.Department of Physics and ChemistryTechnical University of Cluj-NapocaCluj-NapocaRomania
  2. 2.Institute for Doctoral StudiesBabeş-Bolyai UniversityCluj-NapocaRomania
  3. 3.University of Agricultural Science and Veterinary Medicine Cluj-NapocaCluj-NapocaRomania
  4. 4.Department of ChemistryUniversity of OradeaOradeaRomania
  5. 5.Department of Medical Informatics and BiostatisticsIuliu Haţieganu University of Medicine and PharmacyCluj-NapocaRomania
  6. 6.Natural Sciences and Information Technologies, Faculty of MathematicsUniversity of PrimorskaKoperSlovenia

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