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Theoretical Investigations on the Reaction of Monosubstituted Tertiary-Benzylamine Selenols with Hydrogen Peroxide

โœ Scribed by Heverly-Coulson, Gavin S.; Boyd, Russell J.

Book ID
125893122
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
231 KB
Volume
114
Category
Article
ISSN
1089-5639

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The potential energy (PE) functions of the lowest singlet and triplet states of the hydrogen-bonded complexes of cytosine with HNO and NOH were theoretically investigated along the proton transfer (PT) coordinate. A full geometry optimization was performed along the PT reaction path at the Hartree-F