摘要
卤代烷RX的第一电离能Ip的变化规律可用如下方程表示：Ip（eV）＝3.3380＋0．7344Ep（X）＋2.7424[（1／ax）qx]－1．4302PEI其中，Ep（X）、αx分别为卤素原子最外层P电子的电离能和原子极化度，qx是卤代烷RX分子中卤原子X所带的部分电荷，PEI是RX分子中烷基R的极化效应指数．研究结果表明用上式估算卤代烷的第一电离能与实验值符合的比较好．
It can be expressed as following equation for the change rule of the first ionization potential (Ip) of halohydrocarbon RX:Ip(eV) = 3.3380 + 0.7344Ep(X)+ 2.74224 [(1/ax)qx]- 1 .4302PEIwhere Ep (X) and ax are the ionization potential of outermost P electron and atomic polarizability for halogen atom respectively, qx is the partial charge on halogen atom X in halohydrocarbon molecule RX, and PEI is the polarizability effect index of alkyl group in the molecule RX. The result shown there were good agreement between the ionization potential values estimated by above expression and the experiment values for the investigated halohydrocarbon.
基金
湖南省"有机化学"重点学科基金
关键词
卤代烷
变化规律
极化效应指数
第一电离能
Halohydrocarbon, Ionization potential, Change rule, Polarizability effect index (PEI)
