X-ray photoelectron spectra of C6F5X compounds (X = CH3, CF3, CN, CHO, OH, OCH3, NH2, NO2)

Abstract

The gas phase photoelectron spectra, XPS, were observed for the series C6F5X (X = CH3, CF3, OCH3, OH, CHO, NO2, NH2, CN). Binding energies were determined from the spectra by using computer curve fitting. Charge calculations were carried out using CNDO/2 and ACHARGE techniques. The CNDO/2 analysis led to the following correlation for the C 1s binding energies and the atomic charges, qi[Formula: see text]Correlations were also obtained for O 1s and N 1s:[Formula: see text]These equations are based on only four and three points respectively. However, the N 1s values cover a wide range (Ei, 402 to 419 eV; qi, −0.2 to 0.5) and show a better correlation than those for oxygen.