TY - JOUR
T1 - Experimental determination of the α and β C-H bond dissociation energies in naphthalene
AU - Reed, Dana R.
AU - Kass, Steven R.
PY - 2000
Y1 - 2000
N2 - The acidities of the two different sites in naphthalene (1α and 1β) and the electron affinities of the α- and β-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 ΔH(acid)(o) (1α) = 394.2 ± 1.2 kcal mol-1, ΔH(acid)(o) (1β) = 395.5 ± 1.3 kcal mol-1, EA(α) = 31.6 ± 0.5 kcal mol-1, EA(β) = 31.6 ± 0.5 kcal mol-1, BDE(1α) = 112.2 ± 1.3 kcal mol-1 and BDE(1α) = 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. Copyright (C) 2000 John Wiley and Sons, Ltd.
AB - The acidities of the two different sites in naphthalene (1α and 1β) and the electron affinities of the α- and β-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 ΔH(acid)(o) (1α) = 394.2 ± 1.2 kcal mol-1, ΔH(acid)(o) (1β) = 395.5 ± 1.3 kcal mol-1, EA(α) = 31.6 ± 0.5 kcal mol-1, EA(β) = 31.6 ± 0.5 kcal mol-1, BDE(1α) = 112.2 ± 1.3 kcal mol-1 and BDE(1α) = 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. Copyright (C) 2000 John Wiley and Sons, Ltd.
KW - Bond dissociation energy
KW - Electron affinity
KW - Fourier transform mass spectrometry
KW - Gas-phase acidity
KW - Naphthalene
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U2 - 10.1002/(SICI)1096-9888(200004)35:4<534::AID-JMS964>3.0.CO;2-T
DO - 10.1002/(SICI)1096-9888(200004)35:4<534::AID-JMS964>3.0.CO;2-T
M3 - Article
C2 - 10797649
AN - SCOPUS:0034048577
SN - 1076-5174
VL - 35
SP - 534
EP - 539
JO - Journal of Mass Spectrometry
JF - Journal of Mass Spectrometry
IS - 4
ER -