Spectroscopic, Spectrometric and Computational Studies of New Lasalocid Derivatives and Their Complexes with Selected Metal Cations.

A series of five esters of lasalocid with neopentyl alcohol (LasNeo), geraniol (LasGeran), 2-ethylhexanol (LasEtHex), eicosanol (LasEico) and vanillyl alcohol (LasVanil) were synthesized and studied by NMR, FT-IR and ESI-MS. Then, their complexes with lithium, sodium and potassium cations were obtained and examined using FT-IR. The analysis of the products confirmed the synthesis of new esters with good yields. The newly obtained compounds, as well as their complexes with monovalent cations, were proved to be stabilized by a strong system of intramolecular hydrogen bonds. The PM6 semiempirical calculations provided information on the heat of formation (HOF) and permitted the making of visual representations of the structures of the newly synthesized esters and their complexes with the investigated cations. All the computational outcomes were consistent with the spectroscopic data.