Abstract
Quantum-chemical (semiempirical MNDO and ab initio RHF SCF with an STO-3G basis set) calculations were performed for stereoisomerization of tetracoordinated Be(II) bis(chelate) complexes with BeN2O2 coordination unit. The most probable pathway for their monomolecular isomerization was found to involve, in agreement with experimental data, cleavage of a Be–N coordination bond to form a tricoordinated Be intermediate (dissociation–recombination mechanism) rather than a competitive polytopal rearrangement. The planar structure of the intermediate detected upon thermo- and photoexcitation of the complexes was predicted from our calculations.
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