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Experimental determination of the? and? C?H bond dissociation energies in naphthalene

✍ Scribed by Reed, Dana R.; Kass, Steven R.

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 94 KB
Volume: 35
Category: Article
ISSN: 1076-5174
DOI: 10.1002/(sici)1096-9888(200004)35:4<534::aid-jms964>3.0.co;2-t

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✦ Synopsis

The acidities of the two different sites in naphthalene (1alpha and 1beta) and the electron affinities of the alpha- and beta-naphthyl radicals were measured using a Fourier transform mass spectrometer. Both carbon-hydrogen bond dissociation energies for naphthalene also were obtained, in this case via the application of a thermodynamic cycle. The final results are DeltaH(o)acid (1alpha) = 394.2+/-1.2 kcal mol(-1), DeltaH(o)acid (1beta) = 395.5+/-1.3 kcal mol(-1), EA(alpha) = 31.6+/-0.5 kcal mol(-1), EA(beta) = 31.6+/-0.5 kcal mol(-1), BDE(1alpha) = 112.2+/-1.3 kcal mol(-1) and BDE(1alpha) = 111.9+/-1.4 kcal mol(-1), and they are compared to benzene and phenyl radical as well as ab initio and density functional theory (B3LYP) calculations.

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