Quantum-Chemical Study of Chelate Ring Cleavage in Some Alkaline and Alkaline Earth β-diketonates

Author： Sirenko N.S.   L'vov I.B.   Vovna V.I.  

Publisher： Springer Publishing Company

ISSN： 0022-4766

Source： Journal of Structural Chemistry, Vol.43, Iss.5, 2002-09, pp. : 727-733

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Abstract

This paper reports a theoretical study of chelate ring cleavage in the ground and electronically excited states of lithium, sodium, potassium, magnesium, and beryllium malonodialdehynates in the ab initio approximation including configuration interaction. As shown by calculations, electron excitation mostly lowers the energy barriers to rotation and the metallocycle cleavage energies. The modeling of chelate ring cleavage revealed a change in the composition of the wave function of the excited states of the complexes. In addition to analysis of the composition of wave functions, the paper discusses changes in the energies of the highest orbitals of the compounds. For magnesium malonodialdehynate, the theoretical ionization potentials are compared with experimental values.

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