Document Type: Original Research Article


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


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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[1]. Elizarov A.M., Dam R.M., Shin Y.S., Kolb H.C., Padgett H.C., Stout D., Shu J., Huang J., Daridon A., Heath J.R. J. Nucl. Med., 2010, 51:282

[2]. Nabati M. Chem. Method., 2018, 2:223

[3]. Bhattacharyya S., Dixit M. Dalton Trans., 2011, 40:6112

[4]. Nabati M. J. Phys. Theor. Chem. IAU Iran., 2017, 14:49

[5]. Boyd R.E. Radiochimica Acta., 1982, 30:123

[6]. Bayne V.J., Forster A.M., Tyrrell D.A. Nucl. Med. Commun., 1989, 10:29

[7]. Green C.H. J. Med. Phys., 2012, 37:66

[8]. Briner W.H., Harris C.C. J. Nucl. Med., 1974, 15:466

[9]. Nabati M. Chem. Method., 2017, 1:121

[10]. Nabati M., Mahkam M. Inorg. Chem. Res., 2016, 1:131

[11]. Cho A.E., Guallar V., Berne B.J., Friesner R. J. Comput. Chem., 2005, 26:915

[12]. Beierlein F., Lanig H., Schurer G., Horn A.H.C., Clark T. Mol. Phys., 2003, 101:2469

[13]. Nabati M., Mahkam M. Org. Chem. Res., 2016, 2:70

[14]. Nabati M., Mahkam M. Silicon, 2016, 8:461

[15]. Saidi W., Abram T., Bejjit L., Bouachrine M. Chem. Method., 2018, 2:247

[16]. Sadegh H., Sayadian M. Chem. Method., 2018, 2:239


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