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Revista de Chimie (Rev. Chim.), Year 2011, Volume 62, Issue 5,





LASZLO TARKO, MARIA MAGANU
The Computed Aromaticity of the Tetra-Substituted
Cyclobutadiene Ring in Various Complexes

Abstract:

The paper presents the results of computations regarding the aromaticity of the tetra-substituted cyclobutadiene ring in [Z4C]L type complexes, using TOPAZ algorithm. There are no “double” bonds in the tetra-substituted cyclobutadiene ring in the analyzed complexes. The substituents Z = -CO-R (R = H, CH3, OH, OCH3) increase the aromaticity more than Z = -O-R (R = H, CH3, Ph) substituents. The ligands L = PdCl2 and L = Fe(CO)3 increase the aromaticity more than other analyzed ligands. The influence of Mo(CO)4 ligand is ambiguous. The complexes Z = H ; L = Mo(CO)4 and Z = COOH ; L = PdCl2 present the largest computed aromaticity of the cyclobutadiene ring (A ~ 242 when Acyclobutadiene = - 1000, Acyclohexane = 0 and Abenzene = 1000). In addition, in the complexes where L = Fe(CO)3 all C - L bonds are computed as “coordinative”; on the contrary, in the complexes where Z = H, CH3, C(CH3)3, Si(CH3)3, Ph; L = NiCl2, PtCl2 all C - L bonds are computed as “single”. In dimers of [Z4C]L complexes the aromaticity of the cyclobutadiene ring(s) seems to be larger. Keywords: cyclobutadiene complexes, aromaticity, TOPAZ algorithm


Issue: 2011, Volume 62, Issue 5
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