Coordination properties of warfarin towards Pr(III) predicted from DFT and FT-IR studies

Chemical Physics

Volumn 374, Issue 1-3, 2010, Pages 37-45

  Mihaylov, Tz ^a   Trendafilova, N ^a   Georgieva, I ^a   Kostova, I ^b  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b MEDICAL UNIVERSITY OF SOFIA   (Bulgaria)

Author keywords

B3LYP; Praseodymium complex; Vibrational spectroscopy; Warfarin; Warfarin anion

Indexed keywords

EID: 77955917884     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.06.006     Document Type: Article

References (39)

1. J. Hirsh, V. Fuster, J. Ansell, and J.L. Halperin J. Am. Coll. Cardiol. 41 2003 1633
2. F. Rosskopf, J. Kraus, and G. Franz Die Pharmazie 47 1992 139
3. P. McCulloch, and W.D. George Br. J. Cancer 59 1989 179
4. N. Eble, B. West, and K. Link Biochem. Pharmacol. 15 1966 1003
5. D. Hewick J. Pharm. Pharmacol. 24 1972 661
6. A. Breckenridge, and M. Orme Life Sci. 11 1972 337
7. D. Hewick, and J. McEwen J. Pharm. Pharmacol. 25 1973 458
8. K. Chan, R. Lewis, and W. Trager J. Med. Chem. 15 1972 1265
9. R.J. Lewis, W.F. Trager, K.K. Chan, A. Breckenridge, M. Orme, M. Roland, and W. Shung J. Clin. Invest. 53 1974 1607
10. E.J. Valente, E.C. Lingafelter, W.R. Poter, and W.F. Trager J. Med. Chem. 20 1977 1489
11. E.J. Valente, W.R. Poter, and W.F. Trager J. Med. Chem. 21 1978 231
12. E.J. Valente, W.F. Trager, and L.H. Jensen Acta Crystallogr., Sect. B 31 1975 954
13. B.C.G. Karlsson, A.M. Rosengren, P.O. Andersson, and I.A. Nicholls J. Phys. Chem. B 111 2007 10520
14. M. Pisklak, D. Maciejewska, F. Herold, and I. Wawer J. Mol. Struct. 649 2003 169
15. E.D. Tekin, F. Erkoç, Yildiz I. and. Erkoç Ş. Commun. Comput. Phys. 4 2008 161
16. M. Amalanathan, I. Hubert Joe, I. Kostova, J. Raman Spectrosc. doi:10.1002/jrs.2543.
17. I. Kostova, I. Manolov, S. Konstantinov, and M. Karaivanova Eur. J. Med. Chem. 34 1999 63
18. T.Q. Jiao, J.G. Wu, F.L. Zeng, Y.L. Fu, and R.W. Deng Sinyh. React. Inorg. Met.-Org. Chem. 29 1999 725
19. I. Manolov, S. Raleva, P. Genova, A. Savov, L. Froloshka, D. Dundarova, and R. Argirova Bioinorg. Chem. Appl. 2006 2006 1
20. V.D. Karaivanova, I. Manolov, M.L. Minassyan, N.D. Danchev, and S.M. Samurova Pharmazie 49 1994 856
21. I. Manolov, I. Kostova, T. Netzeva, S. Konstantinov, and M. Karaivanova Archiv der Pharmazie Pharm. Med. Chem. 333 2000 93
22. I. Kostova, I. Manolov, and M. Karaivanova Arch. Pharm. 334 2001 157
23. E.J. Valente, and W.F. Trager J. Med Chem. 21 1978 141
24. A.R. Sheth, V.G. Young Jr, and D.J.W. Grant Acta Crystallogr., Sect. E 58 2002 m197
25. 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, 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, Gaussian-03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
26. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J.E. Knox, 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, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian-09, Revision A.02, Gaussian, Inc., Wallingford CT, 2009.
27. L. Maron, and O. Eisenstein J. Phys. Chem. A 104 2000 7140
28. M. Dolg, H. Stoll, A. Savin, and H. Preuss Theor. Chim. Acta 75 1989 173
29. X. Cao, and M. Dolg J. Molec. Struct. (Theochem) 581 2002 139
30. M. Dolg, H. Stoll, and H. Preuss Theor. Chim. Acta 85 1993 441
31. http://www.chemcraftprog.com.
32. M. Cossi, G. Scalmani, N. Rega, and V. Barone J. Chem Phys. 117 2002 43
33. E.A. Read, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
34. F. Weinhold, and J.E. Carpenter The Structure of Small Molecules and Ions 1988 Plenum Press New York
35. I. Georgieva, Tz. Mihaylov, G. Bauer, and N. Trendafilova Chem. Phys. 300 2004 119
36. N. Trendafilova, G. Bauer, and Tz. Mihaylov Chem. Phys. 302 2004 95
37. Tz. Mihaylov, N. Trendafilova, I. Kostova, I. Georgieva, and G. Bauer Chem. Phys. 327 2006 209
38. N. Trendafilova, I. Kostova, I. Manolov, G. Bauer, T. Mihaylov, and I. Georgieva Synth. React. Inorg. Metal-Org. Chem. 34 2004 1635
39. B. Schiott, B.B. Iversen, G.K.H. Madsen, and T.C. Bruice J. Am. Chem. Soc. 120 1998 12117 (and references therein)