Influence of the Transition-Metal Fragment on the Reactivity of Metallaanthracenes.

摘要: The influence of the nature transition-metal fragment on Diels-Alder reactivity metallaanthracenes has been explored computationally within Density Functional Theory framework. It is found that cycloaddition reactions with maleic anhydride become kinetically less favored for those processes involving compared analogous reaction parent anthracene. origins this reduction in have quantitatively analyzed detail by using activation strain model combination energy decomposition analysis method. In general, makes interaction between reactants significantly lower, particularly at transition state region, which translated into a higher barrier. addition, aromaticity strength metallabenzene present considered barriers also assessed.