Assessment of new DFT methods for predicting vibrational spectra and structure of cisplatin: Which density functional should we choose for studying platinum(II) complexes?

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 125, Issue , 2014, Pages 431-439

  Malik, Magdalena ^a   Michalska, Danuta ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Cisplatin; DFT methods; Long range corrected functionals; Platinum complexes; Raman and IR spectra

Indexed keywords

CIS-PLATIN; DFT METHOD; FUNCTIONALS; PLATINUM COMPLEXES; RAMAN AND IR SPECTRUM;

CAMS; FORECASTING; PLATINUM COMPOUNDS; RAMAN SCATTERING;

PLATINUM;

CISPLATIN; PLATINUM;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION;

CISPLATIN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PLATINUM; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 84896829119     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2014.01.107     Document Type: Article

References (55)

1. B. Rosenberg, L. Vancamp, J.E. Trosko, and V.H. Mansour Nature 222 1969 385 386
2. P.J. O'Dwyer, J.P. Stevenson, and S.W. Johnson B. Lippert, Cisplatin. Chemistry and Biochemistry of a Leading Anticancer Drug 1999 Wiley-VCH Weinheim, Germany 31 69
3. M. Watson, A. Barret, R. Spence, and C. Twelves Oncology second ed. 2006 Oxford University Press Oxford
4. C.A. Rabik, and M.E. Dolan Cancer Treat. Rev. 33 2007 9 23
5. M. Galanski, M.A. Jakubec, and B.K. Keppler Curr. Med. Chem. 12 2005 2075 2094
6. D. Wang, and S.J. Lippard Nat. Rev. Drug Discov. 4 2005 307 320
7. N.J. Wheate, S. Walker, G.E. Craig, and R. Oun Dalton Trans. 39 2010 8113 8127
8. S. Dhar, and S.J. Lippard E. Alonso, Bioinorganic Medicinal Chemistry 2011 Wiley-VCH Weinheim 79 95
9. X. Wang, and Z. Guo E. Alonso, Bioinorganic Medicinal Chemistry 2011 Wiley-VCH Weinheim 97 149
10. S. Neidle, I.M. Ismail, and P.J. Sadler J. Inorg. Biochem. 13 1980 205 212
11. L. Kelland Nat. Rev. Cancer 7 2007 573 584
12. Y. Kawai, S. Taniuchi, S. Okahara, M. Nakamura, and M. Gemba Biol. Pharm. Bull. 28 2005 1385 1388
13. A.I. Limited Drugs R&D 4 2003 369 372
14. J.-W. Lee, J.-K. Park, S.-H. Lee, S.-Y. Kim, Y.-B. Cho, and H.-J. Kuh Anti-Cancer Drugs 17 2006 377 384
15. P. Štarha, Z. Trávniček, A. Popa, I. Popa, T. Muchová, and V. Brabec J. Inorg. Biochem. 115 2012 57 63
16. N. Ferri, S. Cazzaniga, L. Mazzarella, G. Curigliano, G. Lucchini, D. Zerla, R. Gandolfi, G. Facchetti, M. Pellizzoni, and I. Rimoldi Bioorg. Med. Chem. 21 2013 2379 2386
17. C. Icsel, V.T. Yilmaz, F. Ari, E. Ulukaya, and W.T.A. Harrison Eur. J. Med. Chem. 60 2013 386 394
18. R. Wysokiński, and D. Michalska J. Comput. Chem. 22 2001 901 912
19. C. Adamo, and V. Barone J. Chem. Phys. 108 1998 664 675
20. D. Michalska, and R. Wysokiński Chem. Phys. Lett. 403 2005 211 217
21. R. Wysokiński, J. Kuduk-Jaworska, and D. Michalska J. Mol. Struct. (THEOCHEM) 758 2006 169 179
22. R. Wysokiński, K. Hernik, R. Szostak, and D. Michalska Chem. Phys. 333 2007 37 48
23. P.N.V. Pavankumar, P. Seetharamulu, S. Yao, J.D. Saxe, D.G. Reddy, and F.H. Hausheer J. Comput. Chem. 20 1999 365 382
24. A.M. Amado, S.M. Fiuza, M.P.M. Marques, and L.A.E.B. de Carvalho J. Chem. Phys. 127 2007 185104 185110
25. S.M. Fiuza, A.M. Amado, M.P.M. Marques, and L.A.E.B. de Carvalho J. Phys. Chem. A 112 2008 3253 3259
26. R.C. de Berrêdo, and F.E. Jorge J. Mol. Struct. (THEOCHEM) 961 2010 107 112
27. R.C. de Berrêdo, F.E. Jorge, S.S. Jorge, and R. Centoducatte Comput. Theor. Chem. 965 2011 236 239
28. H. Gao, F. Xia, C. Huang, and K. Lin Spectrochim. Acta 78 2011 1234 1239
29. Y. Zhao, and D.G. Truhlar J. Chem. Phys. 125 2006 194101 194118
30. Y. Zhao, and D.G. Truhlar Theor. Chem. Acc. 120 2008 215 241
31. T. Yanai, D.P. Tew, and N.C. Handy Chem. Phys. Lett. 393 2004 51 57
32. J.-D. Chai, and M. Head-Gordon Phys. Chem. Chem. Phys. 10 2008 6615 6620
33. O.A. Vydrov, and G.E. Scuseria J. Chem. Phys. 125 2006 234109-9
34. S. Grimme J. Chem. Phys. 124 2006 034108 34116
35. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
36. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
37. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frish J. Phys. Chem. 98 1994 11623 11627
38. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244 13249
39. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
40. M. Ernzerhof, and G.E. Scuseria J. Chem. Phys. 110 1999 5029 5036
41. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158 6170
42. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270 283
43. D. Andrae, U. Haussermann, M. Dolg, H. Stoll, and H. Preuss Theor. Chim. Acta 77 1990 123 141
44. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, and H. Preuss Mol. Phys. 80 1993 1431 1436
45. L.E. Roy, P.J. Hay, and R.L. Martin J. Chem. Theory Comput. 4 2008 1029 1031
46. T.H. Dunning Jr., and P.J. Hay H.F. Schaefer III Modern Theoretical Chemistry vol. 4 1976 Plenum Press New York
47. K. Helios, R. Wysokiński, W. Zierkiewicz, L.M. Proniewicz, and D. Michalska J. Phys. Chem. B 113 2009 8158 8169
48. K. Helios, A. Pietraszko, R. Wysokiński, D.P. Strommen, and D. Michalska Vib. Spectrosc. 52 2010 1 9
49. K. Helios, R. Wysokiński, A. Pietraszko, and D. Michalska Vib. Spectrosc. 55 2011 207 215
50. V. Barone J. Chem. Phys. 120 2004 3059 3065
51. V. Barone J. Chem. Phys. 122 2005 014108 14110
52. 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.
53. G.H.W. Milburn, and M.R. Truter J. Chem. Soc. 11 1966 1609 1616
54. K. Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds, Part B sixth ed. 2009 John Wiley and Sons Hoboken pp. 1-2
55. D. Dołȩga, E. Mikuli, and K. Chruszcz-Lipska Spectrochim. Acta A 98 2012 132 141