Group effect on ionization potential formono-substituted aliphatic compounds

Abstract

The group effect on ionization potential for mono-substituted aliphatic compounds RX was investigated, and it was found that there is a good relationship between the ionization potential (IP) and the parameters, group electronegativity χ eq,X , the group polarizability ∑PEI X , and the disperse contribution of single non-bond electron E dc for titled compounds, and these parameters earlier were easily calculated from the molecular structure. Moreover, the B3LYP density functional method was also employed to estimate IP values of the same mono-substituted aliphatic compounds. The results showed that it was difficult to get reliable ionization data using DFT method, and the regression equation with descriptors χ eq,X , ∑PEI X , and E dc was more effective than DFT method in predicting IP values for titled compounds. The results are helpful to understand the role of group effect on molecular properties.