Modification of Tetraphenylporphyrin Ring in Manganese(III) Complexes - Theoretical Description of the Influence on Their Physicochemical Properties

• Autorzy: Szaleniec M. , Tokarz-Sobieraj R. , Witko M.
• Języki publikacji: EN

Abstrakty

EN

Metalloporphyrins are known to be efficient catalysts in oxidation of hydrocarbons. To understand a mechanism of oxidation processes de tailed knowledge of the electronic and structural parameters of these systems is required. Here, atomic parameters calculated by means of DFT method for the selected manganese porphyrins are correlated with experimental redox potential. The results of calculations carried out for systems with modification in phenyl substituents showed that charge of porphyrin ring and charge of axial ligand are good theoretical descriptors of effect introduced by the substituent. These descriptors correlate (R2 = 0.97) with experimental value of redox potential of the MnIII/MnII system.

Słowa kluczowe

EN

metalloporphyrins; DFT calculations; correlation analysis

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 9
• Strony: 1853--1863
• Opis fizyczny: Bibliogr. 23 poz., rys.

Twórcy

autor

Szaleniec M.

autor

Tokarz-Sobieraj R.

autor

Witko M.

• Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30-239 Kraków, Poland,

Bibliografia

• 1. Poltowicz J. and Haber J., J. Mol. Catal. A: Chem., 220,43 (2004).
• 2. Poltowicz J., Pamin K. and Haber J., J. Mol. Catal. A: Chem., 257, 154 (2006).
• 3. Giraudeau A.,Callot H. J.,Jordan J.,Ezhar I.and Gross M., J. Am. Chem Soc.,101(14),3857(1979).
• 4. Kadish K.M., Morrison M.M., Constant L.A., Dickens L. and Davis D.G., J. Am. Chem. Soc., 98(26),8387 (1976).
• 5. Kadish K.M. and Morrison M.M., Inorg. Chem., 15(4), 980 (1976).
• 6. Walker F.A., Beroiq D. and Kadish K.M., J. Am. Chem. Soc., 98, 3484 (1976).
• 7. Guo C.-Ch., Song J.-X., Chen X.-B. and Jiang G.-F., J. Mol. Cat. A: Chem., 157, 31 (2000).
• 8. Hansch C. and Leo A., Exploring QSAR. Fundamentals and Application in Chemistry andBiology, ACS Processional Reference Book, American Chemical Society, Washington DC, (1995).
• 9. Yixia Ch., Yuanbin S., Jing X. and Yan L., Frontiers ofChemical Engineering in China, 1,155 (2007).
• 10. Lu Q., Yu R. and Shen G., J. Mol. Catal. A: Chem., 198, 9 (2003).
• 11. Cheng B. and Scheidt W.R., Acta Cryst. C, 52, 361 (l 996).
• 12. Acceliys, Inc., Cerius2 Modeling Environment, Release 4.8, San Diego: Accelrys Software Inc., (2005).
• 13. Gasteiger J. and Marsili M., Tetrahedron, 36, 3219 (1980).
• 14. Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A. and Skiff W.M., J. Am. Chem. Soc., 114,10024 (1992).
• 15. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., Vreven Jr. T., Kudin K.N., Burant J.C., Millam J.M., lyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y, Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y, Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi L, Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y, Nanayakkara A., Challacombe M., Gili P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C. and Pople J.A., Gaussian, Inc., Wallingford CT, (2004).
• 16. Becke A.D., J. Chem. Phys., 98, 5648 (1993).
• 17. Tatewaki H. and Huzinaga S., J. Comput. Chem., l, 205 (1980).
• 18. Li J., Cramer C.J. and Truhlar D.G., Theor. Chem. Acc., 99, 192 (1998).
• 19. Lynch B.J. and Truhlar D.G., Theor. Chem. Acc., 111, 335 (2004).
• 20. Mulliken R.S., J. Chem. Phys., 23,1833 (1955).
• 21. Behere D.V., Inorg. Chem., 19, 992 (1980).
• 22. Krzystek J., Inorg. Chem., 38, 6121 (1999).
• 23. Gonzalez B., Kouba J., Yee S., Reed C.A., Kirner J.F. and Scheidt W.R., J. Am. Chem. Soc., 97, 3247 (1975).