NMR and ab initio studies of Mg2+, Ca2+, Zn2+, Cu2+ alizarin complexes

Polyhedron

Volumn 28, Issue 11, 2009, Pages 2201-2205

  Doskocz, Marek ^a,b   Kubas, Karolina ^b   Frackowiak, Anna ^b   Gancarz, Roman ^b  

^a WROCLAW MEDICAL UNIVERSITY   (Poland)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Alizarin; Complexation; DFT; Metal; NMR

Indexed keywords

ALIZARIN;

AB INITIO STUDY; B3LYP/6-31G; CA 2+; DFT; DFT B3LYP/6; HYDROXYL GROUPS; METALS IONS; NMR STUDIES; THEORETICAL STUDY; ZN 2+;

METAL IONS;

EID: 66949159365     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2009.01.046     Document Type: Article

References (30)

1. Bányai P., Kuzovkina N., Kursinszki L., and Szo{combining double acute accent}ke E. Chromatogr. Suppl. 63 (2006) 111
2. Huang Q., Lu G., Shen H.-M., Chung M.C.M., and Ong C.N. Interscience (2006) 609
3. Angelini L.G., Pistelli L., Belloni P., Bertoli A., and Panconesi S. Indust. Crops Products 6 (1997) 303
4. Campos-Martin J.M., Blanco-Brieva G., and Fierro J.L.G. Angew. Chem. Int. Ed. 49 (2006) 6952
5. Ya Fain V., Ryabov M.A., and Zaitsev B.E. Rus. J. Org. Chem. 41 5 (2005) 707
6. Ya Fain V., Ryabov M.A., and Zaitsev B.E. Rus. J. Gen. Chem. 74 10 (2004) 1558
7. Vasconsuleo A., and Boland R. Plant Sci. 172 (2007) 861
8. Puchtler H., Meloan S.N., and Terry M.S. J. Histochem. Cytochem. 17 2 (1968) 110
9. Lightstone F.C., Schwegler E., Hood R.Q., Gygi F., and Galli G. Chem. Phys. Lett. 343 (2001) 549
10. Berg J.M. J. Biol. Chem. 265 (1990) 6513
11. Berg J.M., Tymoczko J., and Stryer L. Biochemistry (2002)
12. Cobas J.C. Concept. Magn. Reson. 19A 2 (2003) 80
13. Cossi M., Rega N., and Scalmani G. J. Comp. Chem. 24 6 (2003) 669
14. Becke A.D. J. Chem. Phys. 98 (1993) 564
15. Michelle M.F., Wiliam J.P., Warren J.H., Binkley J.S., Gordon M.S., DeFrees D.J., and Pople J.A. J. Chem. Phys. 77 (1982) 3654
16. Eckert F., and Klamt A. AlChE J. 48 (2002) 369
17. Sychrovsky V., Sponer J., Trantirek L., and Schneider B. J. Am. Chem. Soc. 128 (2006) 6823
18. Sychrovsky V., and Grafenstein J. J. Chem. Phys. 113 9 (2000) 3530
19. Kutzelnigg W., Fleischer U., and Schindler M. The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities vol. 23 (1990), Springer-Verlag, Haidelberg
20. gaussian 03: M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Revision C.02; Gaussian Inc., Wallingford, CT, 2004.
21. ChemCraft, G.A. Zhurko, , 2006.
22. Fain V.Y., Zaitsev B., and Ryabov M.A. Rus. J. Coord. Chem. 30 5 (2004) 365
23. Komiha N., Kabbaj O.K., and Chraibi M. J. Mol. Struct. 594 (2002) 135
24. Kubo Y., Ishida T., Kobayashi A., and James T.D. J. Mater. Chem. 15 (2005) 2889
25. Brewer D.G., and Pag J.A. Canadian J. Chem. 41 (1963) 1695
26. Soubayrol P., Dana G., and Man P.P. Magnet. Reson. Chem. 34 (1996) 638
27. Zavitsas A.A. J. Phys. Chem. B 105 32 (2001) 7805
28. Marini G.W., Liedl K.R., and Rode B.M. J. Phys. Chem. A 103 51 (1999) 11387
29. Šponer J.E., Burda J.V., Leszczynki J., and Šponer J. Computational Studies of RNA and DNA (2006), Springer, Netherlands
30. El-Nahas A.M. Chem. Phys. Lett. 365 (2002) 251