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Document Type : Research Paper


Ph.D. in Chemistry, Islamic Azad University, Science and Research Branch, Tehran, Iran.


In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechanisms were evaluated in different states. it placed. The pathway for the placement reaction was through the migration of the alkyl group. The initial complex will have four different paths to reach the product. The computational results indicate that a route is preferable to other paths, which is attributed to spatial and electron effects.


[1] C.D. Frohning, C.W. Kohlpaintner, in: B. Cornils, W.A. Herrmann (Eds.), Hydroformylation (oxo synthesis, Roelen reaction) Applied Homogeneous Catalysis with Organometallic Compounds, vol. 1, VCH, New York, 1996.
[2] F. Agbossou, J.F. Carpentier, A. Mortreux, Chem. Rev. 95 (1995) 2485.
[3] L. Damoense, M. Datt, M. Green, C. Steenkamp, Coord. Chem. Rev. 248 (2004) 2393.
[4] U. Ferenc, Coord. Chem. Rev. 248 (2004) 867.
[5] U. Ferenc, Coord. Chem. Rev. 241 (2003) 295.
[6] T. Ro´bert, T.M. La´szlo´, B. Andrea, P. Zolta´n, I. To´ th, T.H. Istva´n, Organometallics 22 (8) (2003) 1582.
[7] F. Calderazzo, K. Noack, J. Organomet. Chem. 4 (3) (1965) 250.
[8] F. Calderazzo, K. Noack, J. Organomet. Chem. 1 (1–2) (1966) 118.
[9]. Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004
[10] M. Salahinejad, F. Aflaki, Environ. Monit. Assess., 177, 115 (2011).
[11] D.D. Stephan, J. Werner, R.P. Yeater,Essential regression and experimental design
for chemists and engineers, 1998-2001, MS Excel Add-in Software Package.
[12] R.L. Plackett, J.P. Burman, Biometrika, 33, 305 (1946).
[13] K. Hinkelmann, O. Kempthorne, Design and Analysis of Experiments, Volume 1,
Introduction to Experimental Design, Second Edition, (2007), Wiley-Interscience.
[14] B. Rosenberg, L. V. Camp, T. Krigas,Nature 205, 698 (1995).
[15] J.C. Wang, C.F. Wu, Statist. Sinica., 5, 235 (1995).
[16] R.H. Myers, and D.C. Montgomery, Response Surface Methodology, 2002, Wiley, New York.
[17] B. Rosenberg, L. V. Camp, J. E. Trosko, V.H. Mansour, Nature, 222, 385 (1969).
[18] B, Rosenberg, Interdiscip. Sci. Rev., 3, 134(1978).
[19] P. J. O’Dwyer, J. P. Stevenson, S. W.Johnson, Drugs, 59, 19 (2000).