Regioselectivity of reactions of vinyl- and isopropenylcyclopentadiende anions with electrophilic agents. Synthesis and crystal structures of complexes [C5H4C(Me)=CH2]ZrCl3 2THF and [C5H4CH=CH2]ZrCl3 2 THF [статьяПереводИсследовательская статья
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Аннотация:Regioselectivity of the reactions of lithium vinyl- and isopropenylcyclopentadienides C5H4C(R)=CH2-Li+ (R = H, Me) and lithium tetramethylvinylcyclopentadienide C5Me4CH=CH2-Li+ with various electrophilic agents (Me3SiCl, Me3SnCl, Et2PCl, 2-chloro-1,3-dioxaphospholane, and MeI) was studied. Two new monocyclopentadienyl zirconium complexes, [C5H4C(Me)=CH2]ZrCl3*2THF and [C5Me4CH=CH2]ZrCl3*2THF, were synthesized. Their crystal structures were established by X-ray diffraction. The results of quantum-chemical calculations for the C5H4C(R)=CH2- (R = H, Me) and C5Me4CH=CH2- anions by the DFT method (RMPW1PW91) with the 6-311+G(d,p) split-valence basis set are in good agreement with experimental data on the regioselectivity of their reactions with electrophilic agents.