Document Type: Original Research Article

Author

Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: 1437663181, Tehran, Iran

Abstract

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.

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How to cite this manuscript: Mehdi Nabati. 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.Asian Journal of Green Chemistry, 3(2) 2019, 258-270. DOI: 10.22034/ajgc.2018.144525.1096