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Theoretical investigation on the structure and properties of alumazine⋯m complexes (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+)

Rasekh, M. F ; Sharif University of Technology | 2013

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  1. Type of Document: Article
  2. DOI: 10.1142/S0219633613500338
  3. Publisher: 2013
  4. Abstract:
  5. The nature of alumazine⋯M (M = Li+, Na+, K+, Be2+, Mg2+, AND Ca2+) interactions was studied by ab initio calculations. The interaction energies were calculated at MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level. The calculations suggest that the size and charge of cation are two important factors that affect the interaction energy, charge transfer values and the variation in aromaticity of alumazine ring upon complexation. The theory of atoms in molecules (AIM) and natural bond orbital (NBO) analyses of complexes indicate that the variation of densities and the extent of charge shifts upon complexation correlate well with the obtained interaction energies. Finally, nucleus independent chemical shift (NICS) method was applied for evaluating the variation in aromaticity of alumazine ring upon complexation
  6. Keywords:
  7. Alumazine ; Atoms in molecules (AIM) ; Cation-π interaction ; Metal ion ; NBO ; NICS
  8. Source: Journal of Theoretical and Computational Chemistry ; Volume 12, Issue 5 , August , 2013 ; 02196336 (ISSN)
  9. URL: http://www.worldscientific.com/doi/abs/10.1142/S0219633613500338