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1 2009

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Assembly of Protonated Tetramethylpyrazine (TMP) in Triiodide. Vibrational Spectra and DFT Simulations

Sobczyk L., Bator G., Sawka-Dobrowolska W., Nowicka-Scheibe J., Grech E., Pawlukojć A.

Polish Journal of Chemistry

2009

Vol. 83, nr 5

957-963

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.