%0 Journal Article
%T A Density Functional Theoretical Studies on the Boroles Dianion: Structure, Properties and Aromaticity
%A Reza Ghiasi
%A Hoda Pasdar
%J Revista de la Sociedad Qu¨ªmica de M¨¦xico
%D 2012
%I Sociedad Qu¨ªmica de M¨¦xico
%X 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.
%U http://www.redalyc.org/articulo.oa?id=47525153011