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Structural and Electronic Properties of Cis-platin Metal Complex: B3LYP-SDD/DFT Calculations
( Vol-4,Issue-7,July 2017 )
Author(s):

Faeq A. Mohammed, Hamid I. Abbood

Keywords:

cis-platin, SDD basis sets, ionization energy, softness and electrophilic index.

Abstract:

Current work deals with the structural and electronic properties of the cis-platin by employing the B3LYP density functional theory with SDD basis sets at the Gaussian 09 package of programs. We showed a good relax was obtained for the cis-platin. The great contribution for constructing the molecular orbitals is due to the outer electrons in the platinum metal with few contributions from the p-orbitals of the ligands, cis-platin has insulating behavior. Also, the cis-platin has low electronic softness and it needs high excitation energy to electron transfer or to accepting an electron from the surrounding species.

ijaers doi crossref DOI:

10.22161/ijaers.4.7.12

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  • Page No: 082-086
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[1] C. Zhang, E.BaribefeNaziga, and L.Guidoni,”Asymmetric Environmental Effects on the Structure and Vibrations of cis-[Pt(NH3)2Cl2] in Condensed Phases,”The Journal of Physical ChemistryB,DOI: 10.102,pp.1-130,(2014).
[2] F. AndreLeRoy,”Interactions of Platinum Metals and Their Complexes in Biological Systems,”Environmental Health Perspectives, 10,pp. 73-83, (1975).
[3] S. Adnan Abu-Surrah and K. Mika, ” Platinum Group Antitumor Chemistry: Design and development of New Anticancer Drugs Complementary to Cisplatin” Current Medicinal Chemistry, Vol. 13, No. 11,(2006).
[4] A. Imran, A. WaseemWani, K.Saleem and A.lHaque,”Platinum Compounds: A Hope for Future Cancer Chemotherapy”Anti-Cancer Agents in Medicinal Chemistry,13,pp. 296-306,(2013).
[5] Rosenberg, B., Van Camp, L.,Krigas and T.,” Inhibition of cell division in Escherichia coli by electrolysis products from a platinum electrode” Nature, 205, pp.698-699,(1965).
[6] I. Nicolay Dodoff,” A DFT/ECP-Small Basis Set Modelling of Cisplatin:
Molecular Structure and Vibrational Spectrum”, Computational Molecular Bioscience, 2, pp.35-44, (2012).
[7] M. Ana Amado,M. SóniaFiuza, P. M. Maria Marques, and A. E. Luis Batista de Carvalho,”Conformational and vibrational study of platinum(II) anticancer drugs: Cisdiamminedichloroplatinum...”The Journal of Chemical Physics, 127, 185104 (2007).
[8] Z. Hang, A. Matthew Cooperand M. ZytaZiora,”Platinum-based anticancer drugs encapsulated liposome and polymeric micelle formulation in clinical trials,”Biochemical Compounds,4, ISSN 2052-9341, (2016).
[9] R. Wysokinski, K.Hernik, R.Szostak and D.Michalska,”Electronic structure and vibrational spectra of cis-diammine-
(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study”Chemical Physics, 333,pp. 37–48,(2007).
[10] M.Sonia Fiuza, M. Ana Amado, P. M. Maria Marques, and A. E. Luis Batista de Carvalho,”Use of Effective Core Potential Calculations for the Conformational and Vibrational Study of Platinum(II) Anticancer Drugs. cis -Diamminedichloroplatinum(II) as a Case Study,”J. Phys. Chem., 112,pp. 3253-3259 (A 2008).
[11] M. B.Baile, N. S.Kolhe, P. P.Deotarse, A. S.Jain and A. A Kulkarni, “Metal Ion Complex -Potential Anticancer Drug- A Review”,International Journal of Pharma Research & Review, August; 4(8):pp.59-66,(2015).
[12] S.Rafique, M.Idrees, A.Nasim, H. Akbar and A.Athar,”Transition metal complexes as potential therapeutic agents,”Biotechnology and Molecular Biology Reviews, 5(2), pp.38-45, (2010).
[13] F.Arnesano, A.Boccarelli, D.Cornacchia, F.Nushi, R.Sasanelli, M.Coluccia, and Giovanni Natile,”J. Med. Chem., 52,pp. 7847–7855 7847,(2009).
[14] C. AthanassiosTsipis,”DFT flavor of coordination chemistry”Coordination Chemistry Reviews,272,pp. 1–29,(2014).
[15] P. W. Abegg and T. K. Ha, “Ab initio calculation of spin-orbit-coupling constant from Gaussian lobe SCF molecular wavefunctions,” Mol. Phys., 27,pp. 763-67,(1974).
[16] V. P. Ting ,M.Schmidman, C. C. Wilson and M. T. Weller, “Cisplatin: Polymorphism and Structural Insight into an Important Chemotherapetic Drug,” AngewanChemie, International Edit dte ion, 49, 49,pp.9408-9411, (2011).
[17] Z.BolboliNojini, F.Yavari, S.Bagherifar,” Preference prediction for the stable inclusion complex formation between cucurbit [n=5–7]urils with anticancer drugs based on platinum (II): Computational study,” Journal of Molecular Liquids, 166,pp. 53–61,(2012).