Quantum Chemical Calculations of m-Toluidine and Investigation of Its Adsorption on Eggshells

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Kalaycı T., Türköz Altuğ D., Kaya Kınaytürk N., Tunalı B.

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, cilt.16, sa.1, ss.169-183, 2023 (TRDizin)

Özet


 Aromatic nitro compounds, which have good water solubility, are one of the essential industrial pollutants, highly toxic and non-biodegradable, and adversely affect human health, aquatic life, and the environment. In this study, we have investigated the adsorption of m-toluidine on three types of eggshells characterized by FT-IR and FT-Raman spectroscopy. Also, the theoretical analysis of this harmful organic was determined using density functional theory on GAUSSIAN 09W software program. Molecular electrostatic analysis, Infrared and Raman vibrational bands, frontier molecular orbitals, and molecular geometry were investigated for this purpose. After the adsorption process, the NH2 groups were observed at 3423-3347 cm-1 and 3433- 3350 cm-1 in CCJ-mT and C-CCJ/mT samples, respectively in FTIR spectrum. While these bands were not seen in CCJ-mT in the Raman spectrum, they were observed in C-CCJ-mT at 3429 and 3375 cm-1. After adsorption, C-H bands were observed at 3216, 3036, 3013, 2978, 2919, 2865 cm-1 in CCJ/mT sample and at 3216, 3034, 3011, 2978, 2947, 2917, 2856 cm-1 in C-CCJ/mT sample. The C-C bands in the FTIR spectra of CCJ/mT and C-CCJ/mT samples were observed at 1591 and 1590 cm-1, respectively, but they were not seen in the Raman spectrum after the adsorption process.