RT Journal Article
T1 Factors Controlling the Aluminum(I)‐ meta ‐Selective C−H Activation in Arenes
A1 Cabrera Trujillo, Jorge Juan
A1 Fernández López, Israel
AB The so far poorly understood factors controlling the complete meta-selectivity observed in the C H activation reactions of alkylarenes promoted by aluminyl anions have been explored in detail by means of Density Functional Theory calculations. To this end, a combination of state-ofthe-art computational methods, namely the activation strain model of reactivity and energy decomposition analysis, has been applied to quantitatively unveil the origin of the selectivity of the transformation as well as the influence of the associated potassium cation. It is found that the selectivity takes place during the initial nucleophilic addition step where the key LP(Al)!π*(C=C) molecular orbital interaction is more stabilizing for the meta-pathway, which results in a stronger interaction between the reactants along the entire transformation.
PB Wiley-VCH
SN 0947-6539
YR 2021
FD 2021-06-29
LK https://hdl.handle.net/20.500.14352/6751
UL https://hdl.handle.net/20.500.14352/6751
LA eng
NO CRUE-CSIC (Acuerdos Transformativos 2021)
NO Ministerio de Ciencia e Innovación (MICINN)
DS Docta Complutense
RD 18 abr 2025