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Determination of approximate bond dissociation energies by a semi-empirical MO technique

โœ Scribed by Walter A. Yeranos


Book ID
104792256
Publisher
Springer
Year
1969
Tongue
English
Weight
114 KB
Volume
13
Category
Article
ISSN
1432-2234

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The electronic effects on O-H bond dissociation energy (BDE) of phenolic compounds have been investigated by a density functional theory (DFT) calculation on 6-31G(d, p) basis set. For para substituted phenols, the stability of phenoxy radical (SPR), the stability of parent molecule (SPM) and the re