Journal of Molecular Modeling

, Volume 19, Issue 3, pp 1153–1166 | Cite as

Specificities of boron disubstituted sumanenes

  • Stevan Armaković
  • Sanja J. Armaković
  • Jovan P. Šetrajčić
  • Ljubiša D. Džambas
Original Paper

Abstract

In this article we focused on computational research of sumanenes disubstituted by boron where the two carbon atoms are substituted by two boron atoms. Disubstitution of rim carbon atoms with boron atoms significantly affected the geometry of the bowl. The main stability factors were used to determine the stability of isomers. The most stable, the shallowest and the deepest isomers were subjected to further study of NMR parameters, chemical shielding and NICS, aromaticity, bowl to bowl inversion barrier and NBO/NPA analysis. The introduction of boron atoms significantly affected the above parameters, changing the aromatic nature of rings, reducing bowl to bowl inversion barrier and produced charge transfer. The NICS are correlated with bowl depth having the result that the function of the fourth degree of bowl depth does not only correlate well to the bowl to bowl inversion barrier with bowl depth, but also finely correlates the change of the NICS and NICSzz with bowl depth.

Keywords

Boron disubstituted sumanenes Bowl to bowl inversion barrier NMR parameters NBO/NPA analysis 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Stevan Armaković
    • 1
  • Sanja J. Armaković
    • 2
  • Jovan P. Šetrajčić
    • 1
    • 4
  • Ljubiša D. Džambas
    • 3
  1. 1.Department of Physics, Faculty of SciencesUniversity of Novi SadNovi SadSerbia
  2. 2.Department of Chemistry, Biochemistry and Environmental Protection, Faculty of SciencesUniversity of Novi SadNovi SadSerbia
  3. 3.Department of Dentistry, Medical FacultyUniversity of Novi SadNovi SadSerbia
  4. 4.Academy of Sciences and Arts of Republic of SrpskaBanja LukaRepublic of Srpska

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