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DFT Study of the Active Intermediate in the Fenton Reaction

✍ Scribed by Francesco Buda; Bernd Ensing; Michiel C. M. Gribnau; Evert Jan Baerends

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
187 KB
Volume
7
Category
Article
ISSN
0947-6539

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A DFT quantum-chemical study on the structures and active sites of polymethylaluminoxane
✍ Ivan I. Zakharov; Vladimir A. Zakharov; Alexandr G. Potapov; Georgii M. Zhidomir πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 145 KB πŸ‘ 2 views

The electronic structure and geometry of polymethylaluminoxane (MAO) [ 1Al(CH 3 )O1 ] n with different size (n = 4 -12) have been studied using quantum-chemical DFT (density functional theory) calculations. It has been found: 1) Starting from n = 6, the three-dimensional oxo-bridged (cage) structure