In this theoretical study we used density functional theory to calculate the molecular structures of Silver Halo compound, AgF3. The molecular geometry, vibrational frequencies, energies and natural bond orbital (NBO) in the ground state are calculated by using the DFT (B3LYP) methods with LANL2DZ. The T.S guesses were generated by the linear synchronous transit method, at the DFT implemented on Gaussian 98 program. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.
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Ghamami, S. and Lashgari, A. (2014). Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound. Open Access Library Journal, 1, e422. doi: http://dx.doi.org/10.4236/oalib.1100422.
Aaseth, J., Olsen, A. and Halse, J. (1981) Argyria—Tissue Deposition of Silver as Selenide. Scandinavian Journal of Clinical & Laboratory Investigation, 41, 247-251. http://dx.doi.org/10.3109/00365518109092041
Armitage, S.A., White, M.A. and Wilson, H.K. (1996) The Determination of Silver in Whole Blood and Its Application to Biological Monitoring of Occupationally Exposed Groups. The Annals of Occupational Hygiene, 40, 331-338. http://dx.doi.org/10.1093/annhyg/40.3.331
Baldi, C., Minoia, C., Di Nucci, A., Capodaglio, E. and Manzo, L. (1988) Effects of Silver in Isolated Rat Hepatocytes. Toxicology Letters, 41, 261-268. http://dx.doi.org/10.1016/0378-4274(88)90063-X
Seppelt, K. and Sundermeyer, W. (1969) über Darstellung und Eigenschaften des Tetrakis-trimethyl-silyl-hydrazins und anderer silylsubstituierter Hydrazine. Chemische Berichte, 102, 1247-1252. http://dx.doi.org/10.1002/cber.19691020416
Seppeltu, K. and Eysel, H.H. (1971) Schwingungsspektrum und Kraftkonstanten des Tetrakis-trimethylsilyl-hydrazin, [(CH3)3Si]2N-N[Si(CH3)3]2. Zeitschrift für Anorganische und Allgemeine Chemie, 384, 147-154. http://dx.doi.org/10.1002/zaac.19713840209
Seppeltu, K. and Sundermeyer, W. (1970) Notiz über Metall-[tris(trimethylsilyl)-hydrazide]. Chemische Berichte, 103, 3939-3941. http://dx.doi.org/10.1002/cber.19701031228
Seppelt, K and Sundermeyer, W. (1969) über N-Halogenimidoschwefeldifluoride und N,N’-Dihalogenschwefeldiimide. Angewandte Chemie, 81, 785-786. http://dx.doi.org/10.1002/ange.19690812012
Johnson, J., Jirikowic, J., Bertram, M., Van Beers, D., Gordon, R.B. and Henderson, K. (2005) Contemporary Anthropogenic Silver Cycle: A Multilevel Analysis. Environmental Science & Technology, 39, 4655-4665. http://dx.doi.org/10.1021/es048319x
Singh, K., Barwa, M.S. and Tyagi, P. (2007) Synthesis and Characterization of Cobalt(II), Nickel(II), Copper(II) and Zinc(II) Complexes with Schiff Base Derived from 4-amino-3-mercapto-6-methyl-5-oxo-1,2,4-triazine. European Journal of Medicinal Chemistry, 42, 394-402. http://dx.doi.org/10.1016/j.ejmech.2006.10.016