[BeCl 2 (Ph 2 PCH 2 PPh 2 ) 2 ] – A Donor‐Acceptor Complex of Beryllium with the Ligand Bis(diphenylphosphanyl)methane

The donor‐acceptor complex [BeCl 2 (Ph 2 PCH 2 PPh 2 ) 2 ] ( 1· 2CH 2 Cl 2 ) was prepared from beryllium dichloride and bis(diphenylphosphanyl)methane in dichloromethane suspension to give colorless single crystals, which were characterized by X‐ray diffraction, IR spectroscopy, and DFT calculations. Compound 1· 2CH 2 Cl 2 crystallizes monoclinically in space group C 2/ c with four formula units per unit cell. Lattice dimensions at 193(2) K: a = 2339.5(2), b = 916.7(1), c = 2415.4(2) pm, β = 97.15(1)°, R 1 = 0.0386. The structure of 1 consists of distorted tetrahedral molecules with site symmetry C 2 and bond lengths Be–Cl of 196.8(2) pm and Be–P of 220.6(3) pm. Quantum chemical calculations at the RI‐BP86/SV(P) level give a structure of 1 , which is in very good agreement with the experimental one. The calculations predict that the bond dissociation energies of the first and second Ph 2 PCH 2 PPh 2 ligand from 1 are D e = 16.8 kcal · mol –1 and 24.3 kcal · mol –1 , respectively.