Are metal alkoxides linear owing to electrostatic repulsion?
Abstract
Density functional theory calculations on [LnCp2APh] (Ln = La, Lu; Cp = η5-C5H5; A = O, S; Ph = C6H5) suggest that the linearity of the Ln–O–C vectors arises largely as a result of electrostatic repulsion between the α carbon and the trivalent metal centre.