Influence of Vibration Changes on Jahn-Teller Distortion in [Fe(H2O)6]2+ and [Fe(NO)(H2O)5]2+

• Autorzy: Sun H. T. , Li Y. M. , Wang Z. Z. , Su C. F. , Zhou Z. Y. , Tang K.
• Języki publikacji: EN

Abstrakty

EN

Density functional theory (DFT) calculation and vibrational modes have been reported for the ferrous hexaaquo ions and ferrous cinqueaquo nitrosyl ions, using B3LYP gradient-corrected density functionals at standard 6-31+G(d) basis. The effect of hydrogen bonding in solvents has been influenced by polarizable continuum models (PCM). The optimized structures predict an abnormal FeO6 octahedron for Fe(H2O)6]2+ reflect ing a Jahn-Teller distortion with the H2O molecules lying in the FeO4 plane in vacuo. In [Fe(NO)(H2O)5]2+, the Jahn-Teller distortion is more evident and the H2O molecules are pushed from the FeO4 plane. Then compared with the PCM methods, the Jahn-Teller distortion has been found to strengthen in the polarizable continuum model. Moreover, with the investigation of the vibrational mode and occupied orbital, we have found that the Jahn-Teller distortion has stronger influence on nitrosyl group than on H2O molecules.

Słowa kluczowe

EN

vibration; [Fe(NO)(H2O)5]2+; [Fe(H2O)6]2+; Jahn-Teller distortion

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 2
• Strony: 303--313
• Opis fizyczny: Bibliogr. 37 poz., rys.

Twórcy

autor

Sun H. T.

autor

Li Y. M.

autor

Wang Z. Z.

autor

Su C. F.

autor

Zhou Z. Y.

autor

Tang K.

• Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, and State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100, People's Republic of China,

Bibliografia

• 1. Jarzeücki A.A., Anbar A.D. and Spiro T.G., J. Phys. Chem. A, 108, 2726 (2004).
• 2. Springer B.A., Sligar S.G., Olson J.S. and Philips Jr. G.N., Chem. Rev., 94, 699 (1994).
• 3. McCleverty J.A., Chem. Rev.. 79, 53 (1979).
• 4. Culotta E. And Koshland Jr. D.E., Science, 258,1862 (1992).
• 5. Hayton T.W., Legzdins R and Sharp W.B., Chem. Rev.. 102, 935 (2002).
• 6. Moncada S., Palmer R.M.J. and Higgs E.A., Pharmacol. Rev., 43, 109 (1991).
• 7. Bredt D.S., Hwang P.M., Glart C.E., Lowenstein C., Reed R.R. and Snyder S.H., Nature 351  714 (1991).
• 8. Ribeiro J.M.C., Hazarder J.M.H., Nussenzveig H., Champagne D.E. and Walker F.A., Science 260 539 (1993).
• 9. Feldman P.L., Griffith O.W. and Struehr D.J., Chem. Eng. News, 71, 10 (1993).
• 10. Stamler J.S., Jia L., Eu J.P., McMahon T. J., Demchenko I.T., Bonaventura J., Gernert K. and Piantadosi C.A., Science, 276, 2034 (1997).
• 11. Sugishima M., Sakamoto H., Noguchi M. and Fukuyama K., Biochemistry, 42, 9898 (2003).
• 12. St George R.C. and Pauling L., Science, 114, 629 (1951).
• 13. Pauling L. and Weiss J.J., Nature, 203, 182 (1964).
• 14. Kachalova G.S., Pepov A.N. and Bartunik H.D., Science, 284, 473 (1999).
• 15. McMahon M.T., de Dios A.C., Godbout N., Salzman R., Laws D.D., Le H., Havlin R.H. and Oldfield E., J. Am. Chem. Soc., 120, 4784 (1998).
• 16. Slebodnick C. and Ibers J.A., J. Biol. Inorg. Chem., 2, 521 (1997).
• 17. Olson J.S. and Philips G.N. Jr., J. Biol. Inorg. Chem., 2, 544 (1997).
• 18. Collman J.P. and Fu L., Acc. Chem. Res., 32, 455 (1999).
• 19. Spiro T.G. and Kozlowski PM.,Acc. Chem. Res., 34, 137 (2001).
• 20. Spiro T.G. and Kozlowski P.M., J. Am. Chem. Soc., 120, 4524 (1998).
• 21. Godbout N., Sanders L.K., Salzmann R., Havlin R.H., Wojdelski M. and Oldfield E., J. Am. Chem. Soc.,121,3829(1999).
• 22. Brown C.A., Pavlosky M.A., Westre T.E., Zhang Y, Hedman B., Hodgson K.O. and Solomon E.I., J. Am. Chem. Soc., 117, 715 (1995).
• 23. Wells F.V, McCann S.W, Wickman H.H., Kessel S.L., Hendrickson D.N. and Feltham R.D., Inorg. Chem., 21,2306(1982).
• 24. Wanat A., Schneppensieper T., Stochel G., van Eldik R., Bili E. and Wieghardt K., Inorg. Chem., 41, 4 (2002).
• 25. Gray H.B., Bernal I. and Billing E., J. Am. Chem. Soc., W, 3404 (1962).
• 26. Ardon M. and Cohen S., Inorg. Chem. 32, 3241 (1993).
• 27. Carruthers L.M., Closken C.L., Link K.L., Mahapatro S.N., Bikran M., Du J.L, Eaton S.S. and Eaton G.R., Inorg. Chem., 38, 3529 (1999).
• 28. Jhanji A.K. and Gould E.S., Inorg. Chem., 29, 3890 (1990).
• 29. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G.,Montgomery J.A., Jr., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C.,Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K.,Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanoy B.B.,Liu G., Liashenko A., Piskorz P., Komaromi L, Gomperts R., Martin R.L., Fox D. J., Keith T., Al-Laham M.A., Peng C.Y, Nanayakkara A., Gonzalez C., Challacombe M., Gili P.M.W., Johnson B.G., Chen W,Wong M.W, Andres J.L., Head-Gordon M., Replogle E.S. and Pople J.A., Gaussian 98, Revision A.7;Gaussian, Inc: Pittsburgh, PA, (1998).
• 30. Becke A.D., J. Chem. Phys., 98, 1372 (1993).
• 31. Lee C.T., Yang W.T. and Parr R.G., Phys. Rev. B, 37, 785 (1988).
• 32. Harihara Pc. and Pople J.A., Mol. Phys., 27, 209 (1974).
• 33.Ditchfie R., Hehre W.J. and Pople J.A., J. Chem. Phys., 54,724 (1971).
• 34. Franci M.M., Piętro W.J., Hehre W.J., Binkley J.S., Gordon M.S., Defrees D.J. and Pople J.A., J. Chem. Phys., 77, 3654(1982).
• 35. Harihara Pc. and Pople J.A., Theor. Chim. Acta, 28,213 (1973).
• 36. Hehre W.J., Ditchfie R. and Pople J.A., J. Chem. Phys., 56, 2257 (1972).
• 37. William M., Reiff H., La Pointe A. and Witten E., J. Am. Chem. Soc., 126, 10206 (2004).