insight into the structural and spectral (ir and uv-vis) properties of the salts of alkali (li, na and k) and alkaline earth (be, mg and ca) metals with pertechnetate oxoanion (99mtco4) as the convenient water-soluble sources of the radioactive element technetium

A quantum mechanical (qm) study is done to unveil the structural and electronic properties and spectroscopy analyses (ir and uv-vis) of the alkali (li, na and k) and alkaline earth (be, mg and ca) salts of the pertechnetate oxoanion (99mtco4-) using density functional theory (dft) method by the popular b3lyp (becke, three-parameter, lee-yang-parr) exchange correlation functional with 6-31+g(d,p) basis set. also, the lanl2dz effective core potential basis set of theory is used to compute the technetium-99m radioisotopes. the frontier molecular orbitals (fmos) calculations indicate that the sodium and beryllium salts of pertechnetate anion are more susceptible to react with electron-donating compounds and also, the oxygen atoms, technetium-99m radioisotopes and the cations (li+, na+, k+, be2+, mg2+ and ca2+) have negative, zero and positive electrostatic potentials, respectively.