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REVISITING (ANTI)AROMATICITY AND CHEMICAL BOND IN PLANAR BXNX CLUSTERS (X = 2 – 11)
  • Lily Arrué,
  • Ricardo Pino-Rios
Lily Arrué
Universidad Autonoma de Chile - Campus Providencia
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Ricardo Pino-Rios
Universidad de Santiago de Chile
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Abstract

The aromaticity of boron-nitrogen clusters has been revisited through a systematic analysis using magnetic criteria. The results obtained through Ring Current Strength (RCS) measurements indicate that B2N2 has a strongly antiaromatic character, even the bond pattern analysis reveals that this system is doubly antiaromatic presenting two σ- and two π-orbitals of 4c-2e, according to the Adaptive Natural Density Partitioning bond pattern analysis (AdNDP) and z-component of the dissected Nucleus Independent Chemical Shift (NICSzz) isolines. B4N4 and B6N6 are marginally antiaromatic according to RCS and the bond pattern suggest four and six 8c-2e and 12c-2e delocalized π-orbitals respectively. B3N3 and B5N5 are slightly aromatic, with a bond pattern of three and five 6c-2e and 10c-2e π-orbitals respectively. All rest of the systems (x = 7 – 11) are non-aromatic. The results show some discrepancies with results based on the classical nucleus independent chemical shift, which can be attributed to tensor in-plane and core electron contributions. Finally, presented results reveal the need to be careful with the interpretations given by this index, so it will be necessary the use of 1D, 2D or 3D derived methodologies for a complete and correct analysis of (anti)aromaticity.

Peer review status:ACCEPTED

29 Apr 2020Submitted to International Journal of Quantum Chemistry
29 Apr 2020Submission Checks Completed
29 Apr 2020Assigned to Editor
15 May 2020Reviewer(s) Assigned
15 May 2020Review(s) Completed, Editorial Evaluation Pending
15 May 2020Editorial Decision: Revise Minor
25 May 20201st Revision Received
26 May 2020Assigned to Editor
26 May 2020Submission Checks Completed
05 Jun 2020Reviewer(s) Assigned
17 Jun 2020Review(s) Completed, Editorial Evaluation Pending
23 Jun 2020Editorial Decision: Revise Minor
30 Jun 20202nd Revision Received
30 Jun 2020Submission Checks Completed
30 Jun 2020Assigned to Editor
03 Jul 2020Reviewer(s) Assigned
03 Jul 2020Review(s) Completed, Editorial Evaluation Pending
03 Jul 2020Editorial Decision: Accept