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On the Structure of the Active Site of Ti-Silicalite in Reactions with Hydrogen Peroxide: A Vibrational and Computational Study

✍ Scribed by G. Tozzola; M.A. Mantegazza; G. Ranghino; G. Petrini; S. Bordiga; G. Ricchiardi; C. Lamberti; R. Zulian; A. Zecchina

Book ID
112255447
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
176 KB
Volume
179
Category
Article
ISSN
0021-9517

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Nature of a short hydrogen bond in hydrogenbissulfate ion was studied by quantum-chemical methods. Isolated triple charged anion is predicted to be unstable on the Hartree-Fock and Density Functional Theory levels using Pople basis sets with the exception of some small-size basis sets. For stable st