Abstract
The present work reports on molecular interactions of dicarboxylic amino acid, L-aspartic acid (Asp), with nicotinic acid, isonicotinic acid and picolinic acid in aqueous solutions at 298.15 K. Thermodynamic parameters of complex formation between the reagents were estimated using solution calorimetry method. It was found that strengthening of the stability of the Asp complexes follows the order nicotinic acid < isonicotinic acid < picolinic acid. The process of complex formation between Asp and the pyridinecarboxylic acids in water is entropically favorable. For zwitterionic forms of reagents, DFT theoretical calculations at B3LYP/6-31++G(d,p) level of theory have been performed. Analysis of natural bond orbitals (NBO) has been carried out for the most stable conformers of complexes formed. According to the quantum chemical calculations and thermodynamic data, the complexes between Asp and pyridinecarboxylic acids with 1:2 stoichiometry is mainly formed due to the electrostatic interactions and hydrogen bonding.
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