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• W2204307280 abstract "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 CH(3) 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(...)pi, CH(...)N, CH(...)O hydrogen bonds formed by the methyl groups in crystalline phases." @default.
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• W2204307280 date "2006-03-01" @default.
• W2204307280 modified "2023-10-14" @default.
• W2204307280 title "Low frequency internal modes of 1,2,4,5-tetramethylbenzene, tetramethylpyrazine and tetramethyl-1,4-benzoquinone" @default.
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• W2204307280 doi "https://doi.org/10.1016/j.saa.2005.06.030" @default.
• W2204307280 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16098791" @default.
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