Aromaticity and hydrogen storage capability of planar N6 4- and N42- rings

Soma Duley, Santanab Giri, Narayanasami Sathyamurthy, Rafael Islas, Gabriel Merino, Pratim Kumar Chattaraj

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Theoretical investigation on planar N64- and N 42- rings has been performed. The aromaticity of the rings has been analyzed through their nucleus independent chemical shift (NICS) values as well as the σ- and π-contribution of the Z-component of the induced magnetic field. Counter to a previously reported result [Chem. Phys. Lett. 432 (2006) 331], the N64- ring is found to be a local minimum and aromatic with planar D6h symmetry. The NN 62- ring exhibits conflicting aromaticity like AlN 44-. Both the N64- and N 42- rings can be stabilized in presence of suitable counter cations and systems like N6Ca2 and N 4Li2 can trap molecular hydrogen.

Original languageEnglish
Pages (from-to)315-320
Number of pages6
JournalChemical Physics Letters
Volume506
Issue number4-6
DOIs
Publication statusPublished - 20 Apr 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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