Reed D R, Kass S R
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.
J Mass Spectrom. 2000 Apr;35(4):534-9. doi: 10.1002/(SICI)1096-9888(200004)35:4<534::AID-JMS964>3.0.CO;2-T.
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.
使用傅里叶变换质谱仪测量了萘中两个不同位点（1α和1β）的酸度以及α-和β-萘基自由基的电子亲和能。萘的两个碳氢键解离能也是通过应用热力学循环得到的。最终结果为：ΔH⁰acid(1α)=394.2±1.2千卡·摩尔⁻¹，ΔH⁰acid(1β)=395.5±1.3千卡·摩尔⁻¹，EA(α)=31.6±0.5千卡·摩尔⁻¹，EA(β)=31.6±0.5千卡·摩尔⁻¹，BDE(1α)=112.2±1.3千卡·摩尔⁻¹以及BDE(1α)=111.9±1.4千卡·摩尔⁻¹，并将它们与苯和苯基自由基以及从头算和密度泛函理论（B3LYP）计算结果进行了比较。
