Quantum chemical study of cisplatin-water complexes: An investigation of electron correlation effects

Journal of Theoretical and Computational Chemistry

Volumn 10, Issue 3, 2011, Pages 371-391

  Lopes, Juliana Fedoce ^a   Da Silva, Júlio C S ^a   Rocha, Willian R ^a   De Almeida, Wagner B ^a   Dos Santos, Hélio F ^b  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^b FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

Author keywords

Ab initio; Density Functional Theory; dispersion forces

Indexed keywords

EID: 79957557774     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633611006517     Document Type: Article

References (59)

1. Rosenberg B, Van Camp L, Krigas T, Nature 205(4972):698, 1965.
2. Hambley TW, Jones AR, Coord Chem Rev 212:35, 2001.
3. Coley RF, Martin DS, Inorg Chim Acta 7:573, 1973.
4. Berges J, Caillet J, Langlet J, Kozelka J, Chem Phys Lett 344(5):573, 2001.
5. Burda JV, Zeizinger M, Sponer J, Leszczynski J, J Chem Phys 113:2224, 2000.
6. Kozelka J, Berges J, Attias R, Fraitag J, Ang Chem Int Ed 39:198, 2000.
7. Robertazzi A, Platts JA, J Comp Chem 25:1060, 2004.
8. Lopes JF, RochaWR, Dos Santos HF, De Almeida WB, J Braz Chem Soc 21(5):887, 2010.
9. Lopes JF, Rocha WR, Dos Santos HF, De Almeida WB, J Chem Phys 128(16):14, 2008.
10. Lopes JF, Menezes VSD, Duarte HA, Rocha WR, De Almeida WB, Dos Santos HF, J Phys Chem B 110(24):12047, 2006.
11. Fu CF, Tian SX, J Chem Phys 132:7, 2010.
12. Rocha WR, Coutinho K, de Almeida WB, Canuto S, Chem Phys Lett 335:127, 2001.
13. Comba P, Remenyi R, Coord Chem Rev 238:9, 2003.
14. Bader RFW, Atoms in Molecules: A Quantum Theory, Clarendon Press, Oxford, UK, 1994.
15. De Almeida WB, J Braz Chem Soc 16:345, 2005.
16. Hirschfelder JO, Curtiss CF, Bird RB, Molecular Theory of Gases and Liquids. John Wiley & Sons, New York, 1954.
17. Hobza P, Zahradník R, Studies in Physical and Theoretical Chemistry: Weak Intermolecular Interactions in Chemistry and Biology, Elsevier Scientific Publishing Co., Amsterdam, 1980.
18. Maitland GC, Rigby M, Smith EB, Wakeham WA, Intermolecular Forces: Their Origin and Determination, Oxford University Press, Oxford, 1981.
19. Ditchfield R, Hehre WJ, Pople JA, J Chem Phys 54:724, 1971.
20. Hehre WJ, Ditchfield R, Pople JA, J Chem Phys 56:2257, 1972.
21. Hay PJ, Wadt WR, J Chem Phys 82:299, 1985.
22. Szabo A, Ostlund NS, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, Dover Publications, New York, 1996.
23. Barlett RJ, Stanton JF, Reviews in Computational Chemistry, Aplications of Post- Hartree-Fock Methods, VCH Publishers Inc., New York, 1994.
24. Parr RG, Yang W, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
25. Becke AD, J Chem Phys 98:5648, 1993.
26. Lee C, Yang W, Parr RG, Phys Rev B 37:785, 1988.
27. Miehlich B, Savin A, Stoll H, Preuss H, Chem Phys Lett 157:200, 1989.
28. Becke AD, Phys Rev A 38:3098, 1988.
29. Perdew JP, Phys Rev B 33:8822, 1986.
30. Perdew JP, Burke K, Ernzerhof M, Phys Rev Lett 77:3865, 1996.
31. Perdew JP, Burke K, Wang Y, Phys Rev B 54:16533, 1996.
32. Burke K, Perdew JP, Wang Y, Eletronic Density Functional Theory: Recent Progress and New Directions (Springer, 1988).
33. Zhao Y, Truhlar DG, Theor Chem Acc 120:215, 2008.
34. Da Silva JCS, De Almeida WB, Rocha WR, Chem Phys 365:85, 2009.
35. Wilson JJ, Fedoce Lopes J, Lippard SJ, Inorg Chem 49:5303, 2010.
36. Kitaura K, Morokuma K, Int J Quantum Chem 10:325, 1976.
37. Frisch MJ et al., Gaussian, Inc., Wallingford CT, 2004.
38. Frisch MJ et al., Gaussian, Inc., Wallingford CT, 2009.
39. Biegler-Konig F, Schonbohm J, Bayles D, J Comp Chem 22:545, 2001.
40. Boys SF, Bernardi F, Mol Phys 19:553, 1970.
41. Buckingham AD, Del Bene JE, McDowell SAC, Chem Phys Lett 463:1, 2008.
42. van Duijneveldt FB, van Duijneveldt-van de Rijdt J, van lenthe, J Chem Rev 94:1873, 1994.
43. Peterson KA, Dunning TH, J Chem Phys 102:2032, 1995.
44. Bates DM, Tschumper GS, J Phys Chem A 113:3555, 2009.
45. Woon DE, Dunning TH, J Chem Phys 99:1914, 1993.
46. Grimme S, J Chem Phys 118:9095, 2003.
47. Grimme S, J Comp Chem 24:1529, 2003.
48. Silva VD, Dias RP, Rocha WR, Chem Phys Lett 439:69, 2007.
49. Grimme S, J Phys Chem A 109:3067, 2005.
50. Espinosa E, Alkorta I, Elguero J, Molins E, J Chem Phys 117:5529, 2002.
51. Popelier PLA, Logothetis G, J Organomet Chem 555:101, 1998.
52. Thakur TS, Desiraju GR, Theochem-J Mol Struct 810:143, 2007.
53. Alkorta I, Rozas I, Elguero J, J Phys Chem A 102:9278, 1998.
54. Arnold WD, Oldfield E, J Am Chem Soc 122:12835, 2000.
55. Ebrahimi A, Roohi H, Habibi SM, Behboodi L, Theochem-J Mol Struct 712:159, 2004.
56. Koch U, Popelier PLA, J Phys Chem 99:9747, 1995.
57. Rizzato S, Berges J, Mason SA, Albinati A, J Kozelka Ang Chem Int Ed 49:7440, 2010.
58. Chalasinski G, Szczesniak MM, Chem Rev 94:1723, 1994.
59. Jeziorski B, Moszynski R, Szalewicz K, Chem Rev 94:1887, 1994.