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Structural and electronic effects of the interaction of metal cations with benzene

2002; Elsevier BV; Volume: 589-590; Linguagem: Inglês

10.1016/s0166-1280(02)00187-2

1872-7999

José Molina Molina, José A. Dobado, Santiago Melchor,

Advanced Chemical Physics Studies

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 theory and electron localization function 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.