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Kolekcje
Inne
Low frequency internal modes of 1,2,4,5-tetramethylbenzene, tetramethylpyrazine and tetramethyl-1,4-benzoquinone INS, Raman, infrared and theoretical DFT studies.
Autorzy
Rok wydania
2006
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
A63
Strony
766-773
DOI
10.1016/j.saa.2005.06.030
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The results of inelastic neutron scattering (INS), Raman and infrared (IR) studies on 1,2,4,5-tetramethylbenzene (durene), tetramethylpyrazine (TMP) and tetramethyl-1,4-benzoquinone (TMBQ) in the solid state are reported. The observed frequencies are analyzed on the basis of DFT calculations. The low frequency region, below 400 cm−1, related to the torsional and bending out-of-plane vibrations of the CH3 groups, is of particular interest. The detailed analysis is possible due to the simulation of the INS spectra by using the auntie-CLIMAX program. It is shown that the observed low frequency INS bands are dramatically shifted, compared to the calculated ones, towards higher frequencies. Although one cannot exclude deficiencies of theoretical methods as applied to low frequency modes, it seems more probable the interpretation based on an existence of non-conventional CH…π, CH…N, CH…O hydrogen bonds formed by the methyl groups in crystalline phases.
Słowa kluczowe
INS spectroscopy, Torsional modes, Tetramethyl derivatives
Adres publiczny
https://doi.org/10.1016/j.saa.2005.06.030
Strona internetowa wydawcy
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