Issue 24, 1993
From the journal:

Journal of the Chemical Society, Faraday Transactions

Zn4O(O2CNEt2)6: a further molecular model of ZnO

Maurizio Casarin,   Eugenio Tondello,   Fausto Calderazzo,   Andrea Vittadini,   Marco Bettinelli  and  Antonino Gulino  

Abstract

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 theoretical 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 further molecular model of crystalline ZnO and that the tetrahedral arrangement of the central oxygen plays a leading role in determining the observed optical properties. Furthermore, our results indicate the presence of an extensive π interaction within the OOCN fragments which is in accord with crystallographic and photoelectron spectroscopy data.

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Article information

DOI
https://doi.org/10.1039/FT9938904363
Article type
Paper

J. Chem. Soc., Faraday Trans., 1993,89, 4363-4367

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Zn4O(O2CNEt2)6: a further molecular model of ZnO

M. Casarin, E. Tondello, F. Calderazzo, A. Vittadini, M. Bettinelli and A. Gulino, J. Chem. Soc., Faraday Trans., 1993, 89, 4363 DOI: 10.1039/FT9938904363

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