A new method to derive electronegativity from resonant inelastic x-ray scattering

作者：Carniato S^*; Journel L; Guillemin R; Piancastelli M N; Stolte W C; Lindle D W; Simon M

来源：Journal of Chemical Physics, 2012, 137(14): 144303.

DOI：10.1063/1.4757065

• electron density
• electronegativity
• molecular electronic states
• spin-orbit interactions
• X-ray scattering

Electronegativity is a well-known property of atoms and substituent groups. Because there is no direct way to measure it, establishing a useful scale for electronegativity often entails correlating it to another chemical parameter; a wide variety of methods have been proposed over the past 80 years to do just that. This work reports a new approach that connects electronegativity to a spectroscopic parameter derived from resonant inelastic x-ray scattering. The new method is demonstrated using a series of chlorine-containing compounds, focusing on the Cl 2p(-1)LUMO(1) electronic states reached after Cl 1s -%26gt; LUMO core excitation and subsequent KL radiative decay. Based on an electron-density analysis of the LUMOs, the relative weights of the Cl 2p(z) atomic orbital contributing to the Cl 2p(3/2) molecular spin-orbit components are shown to yield a linear electronegativity scale consistent with previous approaches.

• 出版日期2012-10-14