کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1236812 968876 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Low frequency internal modes of 1,2,4,5-tetramethylbenzene, tetramethylpyrazine and tetramethyl-1,4-benzoquinone: INS, Raman, infrared and theoretical DFT studies
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Low frequency internal modes of 1,2,4,5-tetramethylbenzene, tetramethylpyrazine and tetramethyl-1,4-benzoquinone: INS, Raman, infrared and theoretical DFT studies
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 63, Issue 3, March 2006, Pages 766–773
نویسندگان
, , , , , ,