- 作者: Shengshi Zhiliang Lia, Xiaoyan Yuanab+, Yuanqiang Wanga, Chenzhong Caoac+ and Shushen Liuad
- 中文摘要: The relative polarizability effect of alkyl substituent can be conveniently obtained by calculating the so-called Polarizability Effect Index (PEI) value, proposed firstly in our laboratories, PEI = Σ (a/Ni2), where ai is the polarizability of primary units CH3, CH2-, CH< and >C-, and the Ni is the carbon atom number from reaction site to the primary unit. By using the PEI and atomic charge in a molecule, the ionization potential of alkyl halide, the enthalpy of reaction for the gas-phase addition of a proton to an alcohol or ether (proton affinity), the gas-phase basicity of alcohols or ethers (proton affinity), and gas-phase acidity of alcohols can be quantitatively modeled by the two-parameter expression equation.
- 英文摘要: --
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