The guanidine and benzoic acid (1:1) complex. The polarized vibrational studies and theoretical investigations

• The detailed vibrational spectra analysis for guanidinium benzoate crystal is shown.
• The correlation between crystallographic structure and polarized vibrational spectra is performed.
• The experimental spectra are compared with theoretical results.

The structure of guanidinium benzoate was discovered by Silva et al. On the basis of these X-ray crystallographic studies the detailed DFT investigation are performed. According to this result the infrared spectrum for one theoretical molecule was calculated. On the basis of potential energy distribution (PED) analysis the clear-cut assignments of observed bands were performed. For the calculated molecule with energy minimum the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were obtained. The energy difference between HOMO and LUMO was analyzed. According to theoretical calculations the direction of dipole moments (TDM) for bands observed in infrared spectra are analyzed.Verification of theoretical TDM behaviors is performed on the basis of experimental polarized specular reflection infrared spectra. The detailed assignments of observed bands is presented. Both theoretical and experimental spectra are compared. Crucial role of three different hydrogen bonds is studied in detail.Additionally, on the basis of differential scanning calorimetric study no phase transition was found in investigated crystal in the range 100–400 K.

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