Abstract
In the study behavior of molecular electrostatic potential, averaged local ionization energy, and reaction electronic flux along the reaction coordinate of hydration process of three representative Ru(II) and Pt(II) complexes were explored using both post-HF and DFT quantum chemical approximations. Previously determined reaction mechanisms were explored by more detailed insight into changes of electronic properties using ωB97XD functional and MP2 method with 6–311++G(2df,2pd) basis set and CCSD/6–31(+)G(d,p) approach. The dependences of all examined properties on reaction coordinate give more detailed understanding of the hydration process.
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Lippert B (1999) Cisplatin, Wiley-VCH, Weinheim, 1999
Zimmermann T, Leszczynski J, Burda JV (2011) J Mol Model 17:2385–2393
Zeizinger M, Burda JV, Šponer J, Kapsa V, Leszczynski J (2001) J Phys Chem A 105:8086–8092
Raber J, Zhu C, Eriksson LA (2005) J Phys Chem 109:11006–11015
Robertazzi A, Platts JA (2004) J Comput Chem 25:1060–1067
Zhang Y, Guo Z, You X-Z (2001) J Am Chem Soc 123:9378–9387
Burda JV, Zeizinger M, Leszczynski J (2005) J Comput Chem 26:907–914
Burda JV, Zeizinger M, Leszczynski J (2004) J Chem Phys 120:1253–1262
Schroeder G, Kozelka J, Sabat M, Fouchet M-H, Beyerle-Pfnur R, Lippert B (1996) Inorg Chem 35:1647–1652
Lopes JF, Menezes VSD, Duarte HA, Rocha WR, De Almeida WB, Dos Santos HF (2006) J Phys Chem B 110:12047–12054
Gossens C, Tavernelli I, Rothlisberger U (2005) Chimia 59:81–84
Deubel DV, Lau JKC (2006) Chem Commun 2451–2453
Wang F, Chen HM, Parsons S, Oswald LDH, Davidson JE, Sadler PJ (2003) Chem Eur J 9:5810–5820
Chen JC, Chen LM, Liao SY, Zheng K, Ji LN (2007) Dalton Transact 3507–3515
Chen JC, Chen LM, Liao SY, Zheng KC, Ji LN (2009) J Mol Struct -Theochem 901:137–144
Chen JC, Chen LM, Liao SY, Zheng KC, Ji LN (2009) Phys Chem Chem Phys 11:3401–3410
Chen JC, Chen LM, Xu LC, Zheng KC, Ji LN (2008) J Phys Chem B 112:9966–9974
Gossens C, Dorcier A, Dyson PJ, Rothlisberger U (2007) Organomet 26:3969–3975
Gossens C, Tavernelli I, Rothlisberger U (2009) J Phys Chem A 113:11888–11897
Toro-Labbe A, Gutierrez-Oliva S, Concha MC, Murray JS, Politzer P (2004) J Chem Phys 121:4570–4576
Burda JV, Toro-Labbe A, Gutierrez-Oliva S, Murray JS, Politzer PA (2007) J Phys Chem A 111:2455–2457
Jaque P, Toro-Labbe A (2000) J Phys Chem A 104:995–1002
Martınez J, Toro-Labbe A (2004) Chem Phys Lett 392:132–138
Duarte F, Toro-Labbe A (2011) J Phys Chem 115:3050–3059
Toro-Labbe A (1999) J Phys Chem A 103:4398–4401
Politzer P, Laurence PR, Jayasuriya K (1985) Environ Health Perspect 61:191–202
Sjoberg P, Murray JS, Brinck T, Politzer P (1990) Can J Chem 68:1440–1446
Murray JS, Brinck T, Grice ME, Politzer P (1992) J Mol Struct - Theochem 256:29–45
Chen H, Parkinson JA, Parsons S, Coxal RA, Gould RO, Sadler P (2002) J Am Chem Soc 124:3064–3082
Morris RE, Aird R, Murdoch PD, Chen H, Cummings J, Hughes ND, Parson S, Parkin A, Boyd G, Sadler P, Jodrell D (2001) J Med Chem 44:3616–3621
Allardyce CS, Dyson PJ, Ellis DJ, Heath SL (2001) Chem Commun 1396–1402
Allardyce CS, Dyson PJ, Ellis DJ, Salter PA, Scopelliti R (2003) J Organomet Chem 668:35–42
Chval Z, Futera Z, Burda JV (2011) J Chem Phys 134:024520
Chai J-D, Head-Gordon M (2008) Phys Chem Chem Phys 10:6615–6620
Futera Z, Klenko J, Šponer JE, Šponer J, Burda JV (2009) J Comput Chem 30:1758–1770
Burda JV, Zeizinger M, Šponer J, Leszczynski J (2000) J Chem Phys 113:2224–2232
Chval Z, Sip M, Burda JV (2008) J Comput Chem 29:2370–2381
Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968
Bradáč O, Zimmermann T, Burda JV (2013) J Mol Model doi:10.1007/s00894-012-1442-z
Acknowledgments
Authors are grateful to Grant Agency of Czech Republic (GAČR) project No P205/10/0228 for supporting this study. Also, the access to the MetaCentrum computing and storage facilities (grant LM2010005) is highly appreciated.
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Burda, J.V., Futera, Z. & Chval, Z. Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study. J Mol Model 19, 5245–5255 (2013). https://doi.org/10.1007/s00894-013-1994-6
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DOI: https://doi.org/10.1007/s00894-013-1994-6