ZN4O(O2CNET2)6 - A FURTHER MOLECULAR-MODEL OF ZNO

First-principles local-density molecular-cluster calculations coupled to UV photoelectron and UV electronic spectroscopies have been used to investigate the electronic structure of Zn4O(O2CNEt2)6. The theoretic al data are in excellent agreement with experiment and further support the results, discussed, elsewhere on the isostructural Zn4O(acetate)6 . We demonstrated that the title compound can be considered as a furth er molecular model of crystalline ZnO and that the tetrahedral arrange ment of the central oxygen plays a leading role in determining the obs erved optical properties. Furthermore, our results indicate the presen ce of an extensive pi interaction within the OOCN fragments which is i n accord with crystallographic and photoelectron spectroscopy data.