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 t

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.