Lowest unoccupied molecular orbital general reactivity

Theoretical analyses indicate that there is a general correlation between the site of nucleophilic addition to [Cr(CO)3(Tj -arene)] complexes and the magnitude of the coefficients in the lowest arene-centered unoccupied molecular orbital in the complex.Other important factors are charge polarization induced by the conformation adopted by the Cr(CO)3 group, the reactivity of the nucleophile, and the steric demands of arene substituents and the nucleophile. For example, with [Cr(CO)3(i7 -alkylbenzene)] substrates and carbon nucleophiles, the generally unfavored para addition becomes more important with large alkyl groups (e.g., Bu ) and more stabilized carbanions. ° Extension of these studies to (1,1 -dimethylindane)-tricarbonyl and (l,4-dimethoxynaphthalene)-tricarbonyl chromium complexes has been reported. ... 

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