Of Platinum Complexes By Dft And Dv-xa Study

Cisplatin, cis -diamminedichloroplatinm(II), is an anticancer drug widely used to treat a variety of tumors, but the clinical application of cisplatin is limited by severe dose toxicities. Therefore it has been the impetus for a world - wide search for new platinum ?containing drugs. Conversion of the Platinum(II) complexes to Platinum(IV) complexes is one of the most effective methods to moderating the toxicity of the Platinum(II) complexes.In this paper, firstly geometries of Platinum(IV) complexes, including trans, cis - [Pt(OAc)2I2(en)J trans, cis-[Pt(OH)2I2(en)] [Pt(OAc)2(OH)I(en)], [Pt(OH),I (en)], trans, cis - Pt(OH)2Cl2(en) cis, cis-Pt(ipa)Cl2(OH)2 cis, cis-Pt(NH3), C12(OH)2 trans, cis Pt(OAc)2Cl2(en) cis, cis-Pt(NH3)2Cl2(OAc)2 Pt(en)Cl4 cis, cis?Pt(NH3)2Cl2 are optimized by DFT. Secondly the former 11 complexes are studied by DFT and DV ?X. The properties such as the energies of molecular orbital, the spectroscopy characterizes, the constitutions of some frontier molecular orbital and the net atomic charges were discussed. At last the vibration frequencies and infrared intensities are studied by DFT. It shows that the iodo ligands shift the ligand-to-metal charge-transfer band (LMCT) into the visible region of the spectrum. The reduction of Platinum(IV) chloro complexes rate depends not only on the axial ligands but also on the equatorial ligands.