TOXICITY PREDICTION OF IMIDAZOLIUM AND PYRIDINIUM IONIC LIQUIDS: A DFT-BASED APPROACH
Keywords:
Toxicity, Ionic Liquid, Daphnia Magna, Gaussian, DFT, Imidazolium, PyridiniumAbstract
Ionic liquids (ILs) are defined as salts that melt below 1000C and are typically made up of bulky organic cations paired with inorganic/organic anions. Even though ILs are green solvents due to their unique properties like low volatility, high thermal stability, and recyclability, they will have a certain level of toxicity. This study investigates the structural properties of imidazolium and pyridinium-based ionic liquids and predicts their toxicity using density functional theory (DFT) calculations. The study examines the influence of size, symmetry, and electronegativity of anion and cation on the structural properties and toxicity of ILs. A methodical investigation of ILs is conducted by considering various combinations of cations and anions. Structural features, including the highest occupied molecular orbital, lowest unoccupied molecular orbital, and electronic descriptive parameters, are examined using DFT calculations by Gaussian16. The analysis provides insights into the electronic structure, stability, and reactivity of the ILs, with a particular emphasis on understanding the impact of anion and cation properties. Computational methods are employed to predict toxicity, with a notable observation that toxicity effects are more pronounced when altering the anion component compared to the cation component.
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