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

Year 2023, Volume: 16 Issue: 1, 169 - 183, 31.03.2023

Taner Kalaycı , Deniz Türköz Altuğ , Neslihan Kaya Kınaytürk , Belgin Tunalı

https://doi.org/10.18185/erzifbed.1210056

Cited By: 2

Abstract

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. For this reason, eliminating these harmful organic compounds has become a subject of great importance and is frequently studied. 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 these harmful organic was determined using density functional theory on GAUSSIAN 09 software program. Molecular electrostatic analysis, Infrared and Raman vibrational bands, frontier molecular orbitals, and molecular geometry were investigated for this purpose.

Keywords

m-Toluidine, Quantum Chemical Calculation, Adsorption, Molecular Electrostatic Potential

Supporting Institution

Bandırma Onyedi Eylül University

Project Number

BAP-22-1003-006,

Thanks

The present work is supported by Research Projects with Foundation Number BAP-22-1003-006, Bandırma Onyedi Eylül University, Scientific Research Commission, Turkey.

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