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Assembly of protonated tetramethylpyrazine (TMP) in triiodide. Vibrational spectra and DFT simulations.
Autorzy
Rok wydania
2009
Czasopismo
Numer woluminu
83
Strony
957-963
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
In the complex of tetramethylpyrazine (TMP) with HI3 two protonated molecules of TMP form the assembly of composition (TMP×H+)2TMP(I3 - )2. The X-ray structure, determined at 100 K, shows the +N-H×××N hydrogen bonds markedly shorter than those found previously [13] at room temperature (2.828 ni s. 2.894 A). The DFT calculations for isolated cation yield the value of 3.038 capital A, ring that reflects the soft ness of the hydroen bond potential. The calculations of vibrational frequencies for crystalline state reflect very well the IR spectra. This relates particularly to the ni (NH+) mode. A remark able discrepancy is observed when calculations are performed for isolated assemblies.
Słowa kluczowe
protonated tetramethylpyrazine, complexation, vibrational spectra, DFT calculations
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