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Correlation between accurate Electron density and Linear Optical Properties in Amino acid derivatives: L-Histidinium Hydrogen Oxalate

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2013
Author Chimpri Abita S., Gryl Marlena, Rezende dos Santos Leonardo Humberto, Krawczuk Anna, Macchi Piero,
Project Properties of metal-organic materials from accurate electron density determination
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Original article (peer-reviewed)

Journal Crystal Growth & Design
Page(s) 2995-3010
Title of proceedings Crystal Growth & Design

Open Access

Type of Open Access Repository (Green Open Access)


The accurate electron density and the linear optical properties of L-histidinium hydrogen oxalate are discussed in this paper. Two high resolution single crystal X-ray diffraction experiments were performed and compared with density functional calculations in the solid state as well as in the gas phase. The crystal packing and the hydrogen bond network are accurately investigated using topological analysis based on Quantum Theory of Atoms in Molecules, Hirshfeld surface analysis and electrostatic potential mapping. The refractive indices are computed from couple perturbed Kohn-Sham calculations and measured experimentally. Moreover, distributed atomic polarizabilities are used to analyze the origin of the linear susceptibility in the crystal, in order to separate molecular and intermolecular causes. The optical properties are also correlated with the electron density distribution. This compound also offers the possibility to test the electron density building block approach for material science and different refinement schemes for accurate positions and displacement parameters of hydrogen atoms, in the absence of neutron diffraction data.