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

Chimpri, Abita Shyorotra; Gryl, Marlena; Dos Santos, Leonardo H, R.; Krawczuk, Anna; Macchi, Piero (2013). Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives: L-Histidinium Hydrogen Oxalate. Crystal growth & design, 13(7), pp. 2995-3010. American Chemical Society 10.1021/cg400411t

	Text 85_LHistOx_2013.pdf - Published Version Restricted to registered users only Available under License Publisher holds Copyright. Download (2MB)
Preview	Text Manuscript_accepted.pdf - Accepted Version Available under License Publisher holds Copyright. Download (1MB) | Preview

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.

Interest & Impact

Downloads

323 since deposited on 10 Apr 2014
14 in the past 12 months

Citations

5 Citations in Web of Science ®
6 Citations in Scopus

Search

in Google Scholar™

Services

Actions (login required)

Edit item

Actions (login required)

Edit item