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Abstract: (Chemical Abstract 2002, 138: 7390)
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Theoretical investigation of different benzene-transition metal cation
(V+ (1); Cr++ (2); Mn+ (3); Fe++ (4); Co+
(5); Ni++ (6); Cu+ (7) )
complexes has been performed at the B3LYP/6-311+G* level. All the
complexes show large interaction energy (-50 to -230 kcal/mol). Complexes
3, 4 and 7 showed no benzene ring deformation.
However, complexes 1, 2, 5
and 6 revealed a boat-like benzene disposition. The electronic
properties
of the complexes were analyzed by means of the Atoms-in-Molecules
(AIM)
theory and Electron Localization Function (ELF) topological
analysis. From
the above analysis, 1 and 5 showed large benzene ring bond
differentiation, and medium to low interaction energy, and consequently
presented good properties as catalysts in dehydropolycondensation
processes of polyaromatic hydrocarbons.
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