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Kolekcje
Inne
Experimental and theoretical study of the IR spectrum of [(CH2OH)3CNH3]2SiF6 crystal.
Autorzy
Rok wydania
2011
Czasopismo
Numer woluminu
55
Strony
160-171
DOI
10.1016/j.vibspec.2010.11.002
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
[(CH2OH)3CNH3]2SiF6, (tris(hydroxymethyl)aminomethane)2SiF6 crystal, abbreviated as (TRIS)2SiF6 crystal, exhibits a solid–solid phase transition (PT) at 182 K. The phase transition is connected with reorientational motion of SiF62− and –CH2OH groups. The vibrational infrared spectra of powdered (TRIS)2SiF6 crystal in Nujol and Fluorolube mulls were studied in the wide range of temperatures, from 320 K to 133 K. A wide region of internal vibrations of the TRIS+ and SiF62− ions was investigated. Temperature changes of wavenumber, width, centre of gravity, and intensity of bands were analyzed to clarify the molecular mechanism of the phase transitions. Theoretical calculations were made based on density functional theory (DFT). The calculated normal vibrational modes of the molecules, their frequencies and intensities were compared with those obtained from experimental data.
Słowa kluczowe
(TRIS)2SiF6, TRIS-hydroxymethylaminomethane, IR spectra, phase transition, DFT calculation, DSC measurements
Adres publiczny
https://doi.org/10.1016/j.vibspec.2010.11.002
Strona internetowa wydawcy
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