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2013 | 11 | 8 | 1264-1277
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
Wydawca

Czasopismo
Rocznik
Tom
11
Numer
8
Strony
1264-1277
Opis fizyczny
Daty
wydano
2013-08-01
online
2013-06-01
Twórcy
  • Institute of Low Temperature and Structure Research Polish Academy of Sciences, 50-422, Wrocław, Poland, dariusz482@kn.pl
autor
  • Institute of Low Temperature and Structure Research Polish Academy of Sciences, 50-422, Wrocław, Poland
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0259-7
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