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Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X

Resumen

GHIASI, Reza  y  PASDAR, Hoda. J. Mex. Chem. Soc [online]. 2012, vol.56, n.4, pp.426-429. ISSN 1870-249X.

The electronic structures and properties of the substituted boroles (C4H4BX2- ; X=H, BH2, CH3, NH2, OH) have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character are derived from structure, chemical shift, and Nucleus-independent chemical shift (NICS). Energetic criteria suggest that X=OH enjoys conspicuous stabilization. Apart from aromatic stabilization energies the other descriptors of aromaticity vary to very similar trend. Electronic delocalization index (DI), and quantum atoms in molecules analysis (QTAIM) have been investigated in all compounds.

Palabras clave : Aromaticity; Borole dianion; substituted boroles dianion; Density function Theory; electronic delocalization index (DI); quantum atoms in molecules analysis (QTAIM).

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