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

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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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Rezende dos Santos, Leonardo Humberto; Krawczuk, Anna Malgorzata and Macchi, Piero

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

1528-7483

Publisher:

American Chemical Society

Funders:

[4] Swiss National Science Foundation

Projects:

[UNSPECIFIED] Properties of metal-organic materials from accurate electron density determination

Language:

English

Submitter:

Piero Macchi

Date Deposited:

10 Apr 2014 14:15

Last Modified:

23 Dec 2016 09:07

Publisher DOI:

10.1021/cg400411t

BORIS DOI:

10.7892/boris.45657

URI:

https://boris.unibe.ch/id/eprint/45657

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