THEORETICAL STUDY OF COMPLEXATION OF PHOSPHODIESTER LINKAGE WITH ALKALI AND ALKALINE-EARTH CATIONS

Effects of complexation of dimethyl phosphate anion (DMP-) with countercations Li+, Na+, K+, Mg2+, and Ca2+ on geometry, charge distribution, IR spectra, and conformational changes of DMP- are investigated using DFT calculations. IR spectra alterations caused by conformational change are shown to depend on the ionic strength of a cation and environment.