A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum

DOI: 10.4236/cmb.2012.22004   PDF   HTML     5,509 Downloads   14,944 Views   Citations


A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.

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N. Dodoff, "A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum," Computational Molecular Bioscience, Vol. 2 No. 2, 2012, pp. 35-44. doi: 10.4236/cmb.2012.22004.

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The authors declare no conflicts of interest.


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