Quantum chemical modeling of molecule structure of iminodiacetic acid in aqueous medium
Abstract
In the present work the problem of computer modeling of atomic and electronic structure of molecule of iminodiacetic acid in vacuum and aqueous media solved. Relevance of this research direction is caused by use of this substance as initial product for synthesis of wide range of complexes and complexonat having different function and to creation of the modified surfaces of inorganic materials. The molecule of IDA is considered as tridentate complexon in which complexing ion is nitrogen anion, and electronical ligands hydrogen atom and two functional groups of CH2COOH.
Calculations of structures, energy and electronic wave functions were carried out by means of the Gaussian 09 and GaussView programs. As calculation method B3LYP in basis 6-311G has been used (d, p). Choice of calculation method of B3LYP/6-311G (d, p) is caused by the best consent of the experimental and calculated power characteristics of complexes of metals with organic ligands.
One of results is equilibrium and metastable configurations of molecule of IDA in vacuum. Accounting of water environment as dielectric environment has not led to change of configuration of molecule with the greatest binding energy. (in some percent) lengths of valent bonds, valence dihedral angles have undergone some changes. More considerable changes are found for effective charges. All charges have been increased on the module that has been explained to the induced polarization of the environment.
Accession of one water molecule leads to displacement of hydrogen ion from oxygen ion to nitrogen ion and to formation of zwitter-structure of the received hydrate. It is shown, accession of water molecule to molecule of iminodiacetic acid is followed by emergence of three-center covalent bond that is the physical – chemical mechanism of thermodynamic stability of zwitter-structure of iminodiacetic acid molecule in aqueous medium.
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References
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