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[BeCl 2 (Ph 2 PCH 2 PPh 2 ) 2 ] – A Donor‐Acceptor Complex of Beryllium with the Ligand Bis(diphenylphosphanyl)methane
Author(s) -
Frenking Gernot,
Holzmann Nicole,
Neumüller Bernhard,
Dehnicke Kurt
Publication year - 2010
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201000172
Subject(s) - chemistry , crystallography , bond length , molecule , dichloromethane , dissociation (chemistry) , ligand (biochemistry) , crystal structure , acceptor , bond dissociation energy , stereochemistry , physics , solvent , biochemistry , receptor , organic chemistry , condensed matter physics
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.