A new method to derive electronegativity from resonant inelastic x-ray scattering
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 14, 144303- p.Article in journal (Refereed) Published
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 -> 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.
Place, publisher, year, edition, pages
2012. Vol. 137, no 14, 144303- p.
electron density, electronegativity, molecular electronic states, spin-orbit interactions, X-ray scattering
IdentifiersURN: urn:nbn:se:uu:diva-187050DOI: 10.1063/1.4757065ISI: 000310302800014OAI: oai:DiVA.org:uu-187050DiVA: diva2:573617