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The structure and vibrational spectra of the 2,5-dimethylpyrazine (2,5-DMP) 1: 1 adduct with 2,5-dichloro-3,6-dihydroxy-p-benzoquinone (CLA).
Autorzy
Rok wydania
2011
Czasopismo
Numer woluminu
380
Strony
34-39
DOI
10.1016/j.chemphys.2010.12.003
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The complexation of 2,5-dimethylpyrazine (2,5-DMP) with 2,5-dichloro-3,6-dihydroxy-p-benzoquinone (CLA) leads to the formation of the hydrogen bonded OH⋯N infinite chains without any proton transfer. In the high and medium frequency region of the IR spectra a characteristic Hadži’s trio with maxima at ca. 2400, 1800 and 1150 cm−1 is observed. The infrared, Raman and inelastic neutron scattering (INS) spectra are compared with those calculated by using the DFT methods applied to the crystalline state. The optimization of the structure by using this theoretical approach is also performed. Very good conformity of the experimental and theoretical structures is visible. The reproduction of vibrational spectra is also good except for the low frequency bands related to the CH3 torsional modes. One gets relatively good agreement by using PWC(dnp) approach. Applications of other theoretical models leads to much higher values of CH3 torsional frequency.
Słowa kluczowe
hydrogen bonds, molecule, 5-dimethylpyrazine, Chloranilic acid, Hadži’s trio, Torsional modes of methyl groups, Inelastic neutron scattering
Adres publiczny
https://doi.org/10.1016/j.chemphys.2010.12.003
Strona internetowa wydawcy
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