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Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound

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DOI: 10.4236/oalib.1100422    1,072 Downloads   1,347 Views   Citations

ABSTRACT

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.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

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, 1-6. doi: 10.4236/oalib.1100422.

References

[1] 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
[2] 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
[3] 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
[4] Frisch, J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A. and Cheeseman J.R. (1998) GASSIAN 98 (Revision A.3). Gaussian Inc., Pittsburgh.
[5] Seppelt, K. and Sundermeyer, W. (1969) N-Halogen-Sulfinylamine. Naturwissenschaften, 56, 281-282.
http://dx.doi.org/10.1007/BF00633932
[6] 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
[7] Seppeltu, K. and Sundermeyer, W. (1969) Eineneue Methode zur Darstellung von Halogenaminen. Z. Naturf, 24b, 774-785.
[8] 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
[9] 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
[10] 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
[11] Seppeltu, K. and Sundermeyer, W. (1970) Neue Imidoschwefeloxiddifluoride. Angewandte Chemie, 82, 931-955.
http://dx.doi.org/10.1002/ange.19700822204
[12] Seppelt, K. and Sundermeyer, W. (1971) N-Halogenimido schwefeloxiddifluoride. Z. Naturf, 26(b), 65-73.
[13] 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
[14] 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

  
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