Is Ti(η8-pentalene)2 a 20-electron complex? A theoretical investigation of a pseudo electron-rich molecule
Abstract
DFT calculations confirm the D2d conformation of the title compound proposed by Jonas et al; only 9 of the 10 combinations of the π-type ligand orbitals interact with the metal atom: the remaining one, of a2 symmetry, does not match with any metal orbital and therefore the title compound is not a 20-electron system, but a regular 18-electron complex; calculations predict that the 18-electron [Ti(η8-pentalene)2]2+ cation should also be attainable.