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A theoretical study of conformational deuterium isotope effects and bond dissociation energies of diastereotopic hydrogens

✍ Scribed by Wolfe, Saul; Kim, Chan-Kyung

Book ID
120409750
Publisher
NRC Research Press
Year
1991
Tongue
French
Weight
263 KB
Volume
69
Category
Article
ISSN
0008-4042

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## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional