L-leucinium perchlorate: new molecular complex with nonlinear optical properties. Vibrational, calorimetric and theoretical studies

• Authors: Mariusz Marchewka , Marek Drozd
• Languages of publication: EN

Abstracts

EN

On the basis of prior X-ray crystallographic results published by J. Janczak and G. Perpetuo, detailed vibrational studies were performed. The FT-IR and Raman spectra at ambient temperature were measured. The NLO properties were determined with the Kurtz-Perry experiment. Theoretical vibrational spectra were calculated. A detailed potential energy distribution (PED) analysis was performed. Assignments of observed bands were made. On the basis of these results, the behaviour of hydrogen bonds in the investigated compound was analysed and discussed. The equilibrium geometry of L-leucinium perchlorate was obtained. The results were compared with experimental X-ray data. The DFT formalism was used in theoretical studies. Detailed TDDFT study of hyperpolarizbility of first and second order for the investigated molecule was performed. Results were compared with experiments. Theoretical population analysis was used to determine the local electron density and local charges in investigated molecule. Differential scanning calorimetric study (DSC) was performed. [...]

Keywords

EN

L-leucinium perchlorate; Vibrational spectra; Hydrogen bonding; Density Functional Theory; Nonlinear Optics

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2013
• Volume: 11
• Issue: 8
• Pages: 1264-1277

Dates

published

1 - 8 - 2013

online

1 - 6 - 2013

Contributors

author

Mariusz Marchewka

• Institute of Low Temperature and Structure Research Polish Academy of Sciences, 50-422, Wrocław, Poland

author

Marek Drozd

• Institute of Low Temperature and Structure Research Polish Academy of Sciences, 50-422, Wrocław, Poland

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Identifiers

DOI

10.2478/s11532-013-0259-7