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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
URL
http://boris.unibe.ch/id/eprint/45657
Type of Open Access
Repository (Green Open Access)
Abstract
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.
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