Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules

A series of penta- and heteropentadienyl [CH₂CHCHCHXBe]⁺, (X?=?CH₂, O, NH, S) complexes has been theoretically studied. All calculated complexes show beryllium atoms with two, three, and five coordination numbers. The density functional theory (DFT) was used to determine the electron and structural behavior of those beryllium complexes. The nature of the ligands plays an important role in the form of binding to the beryllium atom. Beryllium structures 1–4 are able to coordinate only one hydrogen molecule. A molecular orbital analysis for all complexes was performed in order to know more about the nature of their bonding scheme.     

Penta- and heteropentadienyl ligands coordinated to beryllium

In this work we have performed a systematic study of new organometallic complexes containing penta- and heteropentadienyl (CH₂CHCHCHX, X?=?CH₂, O, NH, S) ligands coordinated to beryllium. Calculated complexes were studied using the density functional theory (PBE) in combination with the 6-311++G(3d,2p) basis set. The coordination number on the beryllium atom varies according to the type of ligand. Pentadienyl ligand shows hapticities η¹ and η⁵, while heteropentadienyl ligands display η¹ and η² hapticities. A Wiberg bond indices study was performed in order to get information about their bond orders.