Do Penta- and Decaphospha Analogues of Lithocene Anion and Beryllocene Exist?

What is it about?

Stability in penta- and decaphospha analogues of lithocene anion and beryllocene is investigated by the density functional theory at the B3LYP/6-31G* level. Natural bond orbital analysis is carried out to examine the bonding between the metal and the ligands. The heterolytic dissociation energies of 667 and 608 kcal/mol predicted by B3LYP/6-311+G**//B3LYP/6-31G* calculations for CpBeP5 and (P5)2Be are comparable with the observed value of 635 ± 15 kcal/mol in ferrocene.

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Why is it important?

Covalent bond formation between beryllium and phosphorus atom P1 of eta1-(cyclo-P5) is more pronounced with bond orders of 0.43-0.49 as compared to that between Be and C1 of eta1-Cp (bond orders 0.24-0.27). Bond order analysis reveals that the P5 ring exhibits moderate aromaticity in the eta1-mode of bonding with Be. In this bonding mode a major stabilizing interaction exists between the lone pair of phosphorus atom P1 and the 2s-orbital of Be.