A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold

Moeini, Vahid; Rahimi, Seyed Hojatollah; Rakhsha, Zohre

Document Type : Original Research Article

Authors

Payame Noor University

Abstract

In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. A comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is presented. The topology of the electronic density of the metal-ozone is studied, at DFT level, using the theory of atoms in molecules (AIM) developed by Bader. Thermodynamic variables of reactions have been calculated. The effect of temperature on thermodynamics quantities of the reaction has also been investigated. The LanL2MB basis set for mercury, silver and gold with ozone are used at the B3LYP method. The energy levels of the HOMO and LUMO orbitals compute at the B3LYP/LanL2MB level.

Graphical Abstract

Keywords

Main Subjects

Physical chemistry

References

[1] S.S. Yelisetty, D.P. Visco, J. Chem. Eng. Data, 2009, 54, 781–785.

[2] H. Roohi, E. Ahmadepour, Phys. Chem. Res., 2013, 1, 41-51.

[3] D.R. Canant, H.S. Swofford, Jr. J. Chem. Eng. Data 1969, 14, 369–372.

[4] H.K. Yuan, A.L. Kuang, C.L. Tian, H. Chen, AIP Advances, 2014, 4, 037107.

[5] E. Kraisler, L. Kronic, J. Chem. Phys., 2014, 140, 18A540.

[6] A. Mirtschink, C.J. Umrigar, J.D. Morgan lll, P. Gori-Giorgi, J. Chem. Phys., 2014, 140, 18A532.

[7] M.C. Kim, E. Sim, K. Burke, J. Chem. Phys., 2014, 140, 18A528.

[8] A. Beche, J. Chem. Phys., 2014, 140, 18A301.

[9] E.C. Bushnell, T. Burns, R. Boyd, J. Chem. Phys., 2014, 140, 18A519.

[10] T. Tsuneda, K. Hirao, J. Chem. Phys., 2014, 140, 18A513.

[11] T. Schimdt, E. Kraisler, A. Makmal, L. Kronik, S. Kummel, J. Chem. Phys., 2014, 140, 18A510.

[12] A. Ambrosetti, A.M. Reilly, R.A. DiStasio Jr., A. Tkatchenko, J. Chem. Phys., 2014, 140, 18A508.

[13] J. Goodpaster, T.Barnes, F. Manby, T.

Miller lll, J. Chem. Phys., 2014, 140, 18A507

[14] M.J.S. Dewar, C. H. Reynolds, J. Comp. Chem., 1986, 2,140.

[15] M.J. Frisch et al, Gaussian 03, Revision B.03, 2003, Gaussian, Inc.: Pittsburgh, PA.

[16] J.B. Foresman, AE. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide Using Gaussian, August 1996.

[17] M. Vahedpour, M. Tozihi, F. Nazari, Journal of the Chinese Chemical Society, 2011, 58, 398-407.

[18] A. Otero-de-la-Roza, J. Mallory, E. Johnson, Chem. Phys, 2014, 140, 18A504.

[19] J. Ochterski, Ph. D. Gassian, 2000, Inc. June 2.

[20] N.S. Babu, Pelagia Research Library, Adv. Appl. Sci. Res., 2013, 4, 147-153.

[21] S.R. Whittleton, R.J. Boyd, T.B. Grindley, J. Phys. Chem. A, 2006, 110, 5893-5896.

[22] S.W. Benson, O. Dobis, J. Phys. Chem. A, 1998, 102, 5175-5181.

[23] H. Botti, M.N. T. Nauser, W.H. Koppenol, A. Denicola, R. Radi,Moller, D. Steinmann, J. Phys. Chem. B, 2010, 114, 16584-16593.

[24] L. Turker, The ScientificWorld Journal, 2012, 2012.

Iranian chemical communication

A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold

References

References

Volume 4, Issue 1, pp. 1-132, Serial No. 10
January 2016
Pages 78-93

A study on the comparison between thermodynamics and kinetics of reaction of the ozone and mercury, silver and gold

References

References

Volume 4, Issue 1, pp. 1-132, Serial No. 10January 2016Pages 78-93

Volume 4, Issue 1, pp. 1-132, Serial No. 10
January 2016
Pages 78-93