All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II) anticancer drugs

Journal of Molecular Structure: THEOCHEM

Volumn 961, Issue 1-3, 2010, Pages 107-112

  de Berredo R C ^a   Jorge, F E ^a  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

Author keywords

Cisplatin and carboplatin; Density functional theory; DZP and DZP DKH basis sets for Pt; Molecular properties

Indexed keywords

EID: 78149462985     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.09.007     Document Type: Article

References (52)

1. Sandman K.E., Lippard S.J. Cisplatin 1999, 523. VHCA/Wiley-VCH, Zurich/Weinheim. B. Lippert (Ed.).
2. Barnard C.F.J., Raynaud F.I., Kelland L.R. Metallopharmaceuticals I, DNA Interactions 1999, 45. Springer, Berlin. M.J. Clarke, P.J. Sadler (Eds.).
3. van der Vijgh W.J.F. Clin. Pharmacokinet. 1991, 21:242.
4. Pyykkö P. Chem. Rev. 1988, 88:563.
5. Dolg M. Effective Core Potentials in Modern Methods and Algorithms of Quantum Chemistry 2000, vol. 3. John von Neumann Institute for Computing, Jülich, references therein. 2nd ed.
6. Frenking G., Antes I., Böhme M., Dapprich S., Ehlers A.W., Jonas V., Neuhaus A., Otto M., Stegmann R., Veldkamp A., Vyboishchikov S.F. Rev. Comp. Chem. 1996, 8:63.
7. Douglas M., Kroll N.M. Ann. Phys. (NY) 1974, 82:89.
8. Hess B.A. Phys. Rev. A 1985, 32:756.
9. Hess B.A. Phys. Rev. A 1986, 33:3742.
10. Wysokiński R., Michalska D. J. Comput. Chem. 2001, 22:901.
11. Michalska D., Wysokiński R. Chem. Phys. Lett. 2005, 403:211.
12. Adamo C., Barone V. J. Chem. Phys. 1998, 108:664.
13. Perdew J.P., Burke K., Wang Y. Phys. Rev. B 1996, 54:16533.
14. Amado Ana M., Fiuza Sónia M., Marques Maria P.M., Batista de Carvalho Luis A.E. J. Chem. Phys. 2007, 127:185104.
15. Fiuza Sónia M., Amado Ana M., Marques Maria P.M., Batista de Carvalho Luis A.E. J. Phys. Chem. A 2008, 112:3253.
16. Wysokiński R., Kuduk-Jaworska J., Michalska D. J. Mol. Struct. (THEOCHEM) 2006, 758:169.
17. de Jong W.A., Harrison R.J., Dixon D.A. J. Chem. Phys. 2001, 114:48.
18. Canal Neto A., Muniz E.P., Centoducatte R., Jorge F.E. J. Mol. Struct. (THEOCHEM) 2005, 718:219.
19. Camiletti G.G., Machado S.F., Jorge F.E. J. Comput. Chem. 2008, 29:2434.
20. Barros C.L., de Oliveira P.J.P., Jorge F.E., Canal Neto A., Campos M. Mol. Phys. 2010, 108:1965.
21. Jorge F.E., Canal Neto A., Camiletti G.G., Machado S.F. J. Chem. Phys. 2009, 130:064108.
22. Chakravorty S.J., Corongiu G., Flores J.R., Sonnad V., Clementi E., Carravetta V., Cacelli I. Modern Techniques in Computational Chemistry MOTECC-89 1989, ESCOM, Leiden.
23. Jorge F.E., de Castro E.V.R. Chem. Phys. Lett. 1999, 302:454.
24. de Castro E.V.R., Jorge F.E., Pinheiro J.C. Chem. Phys. 1999, 243:1.
25. Carloni P., Andreoni W., Hutter J., Curioni A., Giannozzi P., Parrinello M. Chem. Phys. Lett. 1995, 234:50.
26. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar 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., 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 I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A. Gaussian 03, Revision A.1 2003, Gaussian Inc., Pittsburgh.
27. Jansen G., Hess B.A. Phys. Rev. A 1989, 39:6016.
28. Visscher L., Dyall K.G. Atomic Data and Nuclear Data Tables 1997, 67:207.
29. Chandra P., Hess B.A. Theor. Chim. Acta 1994, 88:183.
30. Nakajima T., Hirao K. J. Chem. Phys. 2002, 116:8270.
31. Haiduke R.L.A., Comar M., da Silva A.B.F. Chem. Phys. 2006, 331:173.
32. Fukuda R., Hada M., Nakatsuji H. J. Chem. Phys. 2003, 118:1027.
33. Weaver M.N., Merz K.M. Mol. Phys. 2009, 107:1251.
34. Ishikawa Y., Sekino H., Binning R.C. Chem. Phys. Lett. 1990, 165:237.
35. Ishikawa Y. Ibid 1993, 212:547.
36. Mayer M., Häberlen O.D., Rösch N. Phys. Rev. A 1996, 54:4775.
37. Watanabe Y., Tatewaki H., Koga T., Matsuoka O. J. Comput. Chem. 2006, 27:48.
38. Visscher L., Dyall K.G. J. Chem. Phys. 1996, 104:9040.
39. Visscher L., Styszynski J., Nieuwpoort W.C. J. Chem. Phys. 1996, 105:1987.
40. Visscher L., Saue T., Nieuwpoort W.C., Faegri K., Gropen O. ibid 1993, 99:6704.
41. Pitzer K.S. Acc. Chem. Res. 1979, 12:271.
42. Brummelhuis R., Siedentop H., Stockmeyer E. Doc. Math. 2002, 7:167.
43. Neese F. ORCA, An Ab Initio Density Functional and Semiempirical Program Package 2005, Max-Planck Institute for Bioinorganic Chemistry, Mülheim an der Ruhr, Germany.
44. Milburn G.H.W., Truter M.R. J. Chem. Soc. 1966, 11:1609.
45. Beagley B., Cruickshank D.W.J., McAuliffe C.A., Pritchard R.G., Zaki A.M., Beddoes R.L., Cernik R.J., Mills O.S. J. Mol. Struct. 1985, 130:97.
46. Shandles R., Schlemper E.O., Murmann R.K. Inorg. Chem. 1971, 10:2785.
47. Atoji M., Richardson J.W., Rundle R.E. J. Am. Chem. Soc. 1957, 79:3017.
48. Hay P.J., Wadt W.R. J. Chem. Phys. 1985, 82:270, 299.
49. Dunning T.H., Hay P.J. Modern Theoretical Chemistry 1976, vol. 3. Plenum, New York.
50. Hay P.J., Wadt W.R. J. Chem. Phys. 1985, 82:284.
51. Lepre C.A., Lippard S.J. Nucleic Acids and Molecular Biology 1990, vol. 4:4-38. Springer, Berlin.
52. Tornaghi E., Andreoni W., Carloni P., Hutter J., Parrinello M. Chem. Phys. Lett. 1995, 246:469.