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Experimental and quantum-chemical study of the interaction of cyclohexanediones and their monoethylene ketals with hydrogen peroxide

✍ Scribed by E. K. Starostin; A. A. Mazurchik; A. V. Ignatenko; V. M. Promyslov; N. D. Chuvylkin; G. I. Nikitin

Book ID
112424114
Publisher
Springer
Year
1992
Tongue
English
Weight
496 KB
Volume
41
Category
Article
ISSN
1573-9171

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The interaction between nitrate anion and water has been investigated Ž . by Hartree᎐Fock calculations with the 6-311 q G d, p basis set and by B3LYP density functional calculations with the aug-cc-pVTZ basis set. It is found that the global energy minimum is a planar configuration where both hydrog