SYNTHESIS, INVESTIGATION, AND MOLECULAR SIMULATION OF POSSIBLE STRUCTURES OF A HETEROLIGAND COMPLEX OF GADOLINIUM STEARATE WITH ACETYLACETONE.

A heteroligand complex of gadolinium stearate with acetylacetone is prepared, its composition is determined by elemental analysis and energy dispersive analysis. The structure of the most energetically stable conformation of the stearate aqua complex of gadolinium with acetylacetone is simulated using density functional theory (B3LYP functional), its IR spectrum is calculated and compared with the experimental IR spectrum. Possible polymer structures of the heteroligand complex of gadolinium stearate with acetylacetone are simulated by molecular mechanics using the MM+ force field. [ABSTRACT FROM AUTHOR]