cg400411t_si_004.cif (17.29 kB)

Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives: l‑Histidinium Hydrogen Oxalate

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posted on 03.07.2013 by Abita Shyorotra Chimpri, Marlena Gryl, Leonardo H. R. Dos Santos, Anna Krawczuk, Piero Macchi
The accurate electron density and linear optical properties of l-histidinium hydrogen oxalate are discussed. 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.