Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules

Abstract

X-ray scattering at the carbon absorption edge is uniquely sensitive to local molecular bond identity and orientation in organic nanostructures, encoded as a function of photon energy and polarization. However, quantitative analysis is precluded due to the lack of accurate optical models with bond and orientation specificity. We generate such a model through an algorithm that parameterizes and refines density functional theory calculations with angle-resolved absorbance spectroscopy measurements. The resulting optical tensor is shown to reproduce data from samples with domains of different orientation and crystalline packing, enabling label-free orientation analyses of individual chemical moieties within molecular nanostructures using resonant X-rays.