Abstract
The weakest bound potential method was proposed to estimate the ionization potential (IP) of polyhalogenated methanes, that is, the model IP = aχve + bPEIfi + c was developed, in which χve is molecular electronegativity calculated by valence electrons equilibration method, and polarizability effect index (PEI)fi is the influence of polarizability effect. The result indicates that the model is reasonable and effective to predict the IP for polyhalogenated methanes. Besides, the quantum chemistry method, the MOPAC AM1 method, and the density functional theory (B3LYP) method were employed to calculate the IP values of the same polyhalogenated methanes, and those results were less than that of the weakest bound potential method. Furthermore, the experimental values of 67 polyhalogenated hydrocarbons were correlated with the parameters χve and PEIfi. The regression results show a good correlation (R = 0.988), and the average absolute error between the experimental values and the calculated values is only 0.10 eV. Copyright © 2011 John Wiley & Sons, Ltd.
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