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INS spectroscopic study of the 1:1 tetramethylpyrazine (TMP) squaric acid (H2SQ) complex.
Autorzy
Rok wydania
2007
Czasopismo
Numer woluminu
334
Strony
148-153
DOI
10.1016/j.chemphys.2007.02.026
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Two tunneling bands in INS spectra are resolved at 1.55 and 4.20 μeV representing one methyl group each. Estimation based on the librational modes shows that two other methyl groups are characterized by the tunnel splittings located at 0.13 and 0.05 μeV thus overlapped by the elastic line. Corresponding librational modes in the vibrational density of states are consistent with pure cos(3φ) rotational potentials. The INS spectra of the TMP · H2SQ complex well agree with the X-ray diffraction structure at 100 K which shows four methyl groups of different environment strongly affected by unconventional C–H ⋯ O hydrogen bonds. There is an interplay of the charge transfer and inter-molecular interaction in shaping the rotational potential.
Słowa kluczowe
CT complex, Squaric acid, Tetramethylpyrazine, INS, IR, Raman
Adres publiczny
https://doi.org/10.1016/j.chemphys.2007.02.026
Strona internetowa wydawcy
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